Vol.2, No.11, 1195-1210 (2010) Natural Science
http://dx.doi.org/10.4236/ns.2010.211148
Copyright © 2010 SciRes. OPEN ACCESS
Contribution to the understanding effects of weak
electrical phenomena
Józef Mazurkiewicz, Piotr Tomasik*
Department of Chemistry and Physics, University of Agriculture, Balicka Street 122, 30 049 Kraków, Poland; *Corresponding author:
rrtomasi@cyf-kr.edu.pl
Received 21 June 2010; revised 25 July 2010; accepted 29 July 2010.
ABSTRACT
Electronic emission spectra of N2, (N2)2, (N2)5 O2,
(O2)2, (O2)5, H2O, (H2O)5, CO2, (CO2)2, CO2..H2O,
NH3 and NH3.H2O situated in the electric field of
0.001, 0.005, 0.01 0.05 and 0.1 a.u. were simu-
lated involving Monte Carlo optimization fol-
lowed by the ZINDO/S approach. The simulated
spectra showed irregular dependence on the
energy of the electric field applied. Molecules
without influence of the electric field emit in the
vacuum ultraviolet region. Applied electric field
only in case of (O2)5 generated transitions above
200 nm. The mapping of isosurface of the in-
vestigated molecules revealed that the electric
field applied redistributed the charge densities
in the molecules in the manner approximately
parallel to the energy of the field. Applied elec-
trical field resulted in an increase in the water
acidity and ammonia basicity.
Keywords: Electronic Emission Spectra; Surface
Effect; ZINDO/S Spectra Simulations
1. INTRODUCTION
There are numerous papers (see, for instance [1]) de-
scribing the effect of electromagnetic field upon bio-
logical systems. Particular attention has been paid to
electrostimulation of the alcoholic fermentation [2,3].
Electric current changed the fermentation characteristics
of yeast. Either the 10 mA direct current (DC) or 100
mA alternating current (AC) applied to the culture broth
significantly increased the cell growth and alcohol pro-
duction rate. Also accompanied formation of higher al-
cohols, esters and organic acids was influenced in such
manner although some of them could result from the
anodic oxidation of ethanol. Since the phenomena ob-
served in the case of electrostimulation were observed in
the wort likely the effect could not be assisted by the
effect of the external field. Nechitailo and Gordeev [4]
related observed effect of an artificial electric field upon
growth of plants to perturbations occurred on the plant
cell membranes.
Another electrical phenomenon known as corona dis-
charges have found several practical applications [5,6].
Corona discharges (Saint Elmo’s fire) have a straight-
forward physical background [5,7-14]. Recent studies on
the effect of corona discharges on granular starch [15]
showed that, in contrast to other solid material such as
metals and plastics, it penetrated starch granules causing
depolymerization of polysaccharides in the granule inte-
rior. Liu and Zou [16] presented hydrolysis of starch to
mono- and di-saccharides with dielectric barrier dis-
charge plasma. They showed that proton layer was
formed within the steam layer. Recently, a series of pa-
pers on modification of carbon nanotubes with low-
temperature glow plasma was published [17-20]. Elec-
trical field could be used for regulation of viscosity of
liquids and, hence, their flow (see, for instance [21]).
There are also weaker electric phenomena which, al-
though common, did not find sufficient appreciation.
They result from the effect of the surface. Atoms local-
ized inside any solid and liquid structure are in different
energetic situation than these situated on the surface of
these structures i.e. on the phase borderlines. Atoms lo-
calized on the surface of the structures, particularly on
sharp edges and tips of needles dispose with some ex-
cessive energy as their interactions with elements of an-
other phase, especially gaseous, are weaker. Such cir-
cumstances are responsible for well known catalytic
effects of the surface, effect of lightning rod and so on.
The non-saturation of interactions of the peripheral at-
oms generate a gradient of potential and, in consequence,
the electromagnetic field around the object. Molecules
residing in this thin layer interact with the surface and
with one another. Energy of such molecules is, addition-
ally, influenced by external electric field to the extent
J. Mazurkiewicz et al. / Natural Science 2 (2010) 1195-1210
Copyright © 2010 SciRes. OPEN ACCESS
1196
which might be reflected in their electronic spectra.
Electromagnetic field is a volume of space around the
object in which energy particles called photons can mi-
grate either from that object into the space or from the
space to that object causing a ionization. In such manner
a cold plasma is formed. Properties of the molecules in
such plasma remain unknown.
In this paper evaluation of differences between mole-
cules outside and inside plasma surrounding the surface
of inanimate objects is carried out involving electronic
emission spectra of simple small molecules as nitrogen,
oxygen, water, carbon dioxide and ammonia are simu-
lated when placed in an electric field and without appli-
cation of that field.
There are available in the literature electronic spectra
of the same molecules covering the region from 200 to
20 nm and these spectra have been computed with more
advanced methods [22-24] but the spectra of these
molecules in the electric field are lacking. In this paper,
for diagnostic purposes of the effect of the electric field
upon the structure of the molecules spectra were calcu-
lated using less sophisticated ZINDO/S [25] method
which was specially designed by its inventor for simula-
tion of the spectra in the UVVIS region.
2. COMPUTATIONS
Applying the Monte Carlo method [26] single
molecules of N2, O2 (considered as biradical), water, CO2,
CO2 with water, ammonia and ammonia in water were
brought to temperature of 300 K and with influence of
electric field of 0.01 a.u (and electronic spectra were
simulated with HyperChem 8.0 involving ZINDO/S
semiempirical method. These computations were also
performed for 2 and 5 molecules of N2 and O2, 2
molecules of CO2 and 5 molecules of water and,
additionally, for single molecules of N2 and O2 in the
one-direction electric field varying between 0.005 and
0.1 a.u. (1 a.u. = 1.49x10-10 J = 931 MeV)
Visualization of the iusosurface was performed with
HyperChem 8, Plot Molecular Graphs, 3D Mapped
Isosurface.
3. RESULTS AND DISCUSSION
Because of the surface effect, the UV spectra of
molecules present in aura surrounding surface of the
matter should somehow differ from the spectra of the
molecules over the region of aura. Changes in the mo-
lecular structure induced by external electric field could
be available and visualized in form of electronic spectra
simulated involving suitable software. This study should
be understood as an approach to the recognition of the
effect of electric field upon non-recordable plasma (aura)
residing on the surface of inanimate objects.
Table 1 presents results of the computations carried
out for nitrogen molecules.
Computations for small diatomic symmetric molecule
Table 1. Simulated electronic spectra of one, two and five nitrogen molecules without exposure and with exposure to external
electric field.
Transition energy (E) [nm] and its characteristicsa
Without electric field With electric field
Molecule
(total number
of transitions) E fb
Orbital orbital
(HOMO LUMO)
and total energy [a.u]
E fb
Orbital orbital
(HOMO LUMO)
and total energy [a.u.]
N2
(30)
100.2
100.2
90.8
56.9
23.6
0.2528
0.2528
0.8100
1.2466
0.4178
115, 26
116, 27
117, 47
123, 58
131, 18
–16.514669174
100.0c
100.0
90.0
57.0
51.7
23.5
0.2520
0.2520
0.8029
1.2217
0.0001
0.4003
115; 26
116; 27
117; 46, 37
123; 58
125; 28
131; 18
–16.531251288
175.0d
175.0
174.7
174.7
100.2
100.2
90.6
56.9
51.7
23.6
0.0001
0.0001
0.0001
0.0001
0.2525
0.2525
0.8087
1.2398
0.0028
0.4150
19, 57
110, 56
111, 57, 46, 37
112, 56, 47, 36
115, 26
116, 27
117, 46, 37
123, 58
125, 28
131, 18
–16.517425927
175.4e
175.4
174.8
174.8
0.0003
0.0003
0.0003
0.0003
19, 57, 46
110, 56, 47
111, 57, 46, 37
112, 56, 47, 36
J. Mazurkiewicz et al. / Natural Science 2 (2010) 1195-1210
Copyright © 2010 SciRes. OPEN ACCESS
1197
100.1
100.1
90.7
64.4
64.4
57.0
51.6
34.2
34.2
23.6
0.2521
0.2521
0.8085
0.0001
0.0001
1.2325
0.0114
0.0001
0.0001
0.4164
115, 26
116, 27
117, 46, 37
121, 38
122, 48
123, 58
125, 28
128, 16
129, 17
131, 18
16.516281055
202.2f
183.0
182.9
179.2
179.2
97.7
97.7
92.4
65.1
65.1
58.1
50.6
34.6
34.6
23.8
0.0001
0.0096
0.0094
0.0015
0.0015
0.2411
0.2412
0.7927
0.0031
0.0013
1.1208
0.1646
0.0026
0.0026
0.4392
17, 47, 37
19, 57
110, 57
111, 46, 37
112, 47, 36
115, 26
116, 27
117, 46, 37
121, 38
122, 48
123, 58
125, 28
128, 16
129, 17
131, 18
–16.500365172
206.7g
204.7
197.1
177.9
177.9
94.4
91.1
91.1
65.5
65.4
60.7
48.5
34.8
34.8
23.9
0.0217
0.0277
0.0055
0.0003
0.0003
0.7174
0.2196
0.2234
0.0219
0.0052
1.0227
0.2690
0.0104
0.0104
0.4354
17, 56
18, 57
110, 47, 36
111, 47, 36
112, 46, 37
115, 46, 37
116, 26
117, 27
121, 38
122, 48
123, 58
125, 28
128, 16
129, 17
131, 18
–16.520177428
(N2)2
(120)
180.4
169.6
109.3
109.2
106.8
106.7
106.5
106.3
106.3
106.3
106.3
105.1
105.0
100.1
100.1
99.5
99.5
91.6
89.4
79.0
79.0
77.4
77.4
65.1
57.1
56.8
0.0001
0.0001
0.0011
0.0053
0.0744
0.0197
0.0424
0.0001
0.0010
0.0055
0.0005
0.0075
0.0025
0.2382
0.2310
0.2103
0.2436
0.6090
09337
0.0001
0.0010
0.0001
0.0018
0.0001
0.6428
1.8393
116; 1011,812
123; 613
112; 912
129; 911
132; 1011,511
133; 512
134; 1014
136; 612
138; 611
139; 1013,713,513
141; 813
148; 714
149; 713,513
152; 411 ,311
153; 412,312
154; 414
155; 413, 313
156; 812
157; 613,514
159; 412,312
161; 411 ,311
163; 413,313
165; 314
172; 1015,715
176; 916
177; 715
183.5e
177.1
176.2
175.6
163.8
121.0
120.3
117.5
116.8
102.9
102.9
98.9
98.9
97.3
97.3
92.8
90.8
90.1
89.5
88.2
84.6
83.5
72.2
72.2
63.5
63.4
0.0001
0.0001
0.0015
0.0002
0.0012
0.0532
0.0024
0.0097
0.0010
0.1790
0.1941
0.2436
0.2411
0.0193
0.0208
0.0072
0.3440
0.0520
0.4583
0.6163
0.0031
0.1413
0.0008
0.0009
0.0006
0.0074
114; 1011,612,5,11
116; 1013
118; 712
119; 711
122; 611 ,512
128; 1012
129, 1011, 911
136; 912
137; 911
140; 513,413
141; 514,414
142; 311
143; 312
146; 713
147; 714
148; 613
154; 914,414
155; 513.413
156; 514
157; 512
160; 411
161; 412
164; 313
165; 314
172; 916
174; 1015,515
J. Mazurkiewicz et al. / Natural Science 2 (2010) 1195-1210
Copyright © 2010 SciRes. OPEN ACCESS
1198
52.8
52.3
52.2
51.9
51.4
51.4
44.5
44.1
24.0
23.9
23.8
23.5
0.0029
0.0056
0.0041
0.0007
0.0008
0.0036
0.0002
0.0002
0.0033
0.0315
0.3691
0.4317
180; 915
182; 515,315
183; 1016,516
190; 716
192; 416
193; 515,315
195; 415,315
197; 416,316
1116; 216
1118; 115
1120; 215
1121; 116
–33.037415255
57.6
57.1
55.3
54.6
52.2
51.5
49.9
48.0
46.4
32.0
24.4
23.5
23.3
23.0
1.0470
1.2236
0.0614
0.0176
0.0004
0.0038
0.0017
0.0033
0.0021
0.0010
0.0007
0.3704
0.3637
0.0030
176; 1016,715
177; 1016,715
179; 1915,915
183; 915
186; 516,416
187; 315
189; 716
193, 516,416
195; 415
1109; 212
1116; 215
1118; 216
1119; 115
1121; 116
–33.125361948
(N2)5h
(750)
107.8
107.5
105.8
105.7
100.2
99.7
98.2
98.2
97.9
97.7
97.6
97.5
97.0
96.8
96.4
96.3
96.2
96.1
95.3
95.1
90.4
89.4
88.7
88.1
87.8
57.7
57.5
57.2
57.2
57.1
23.6
23.5
23.4
23.3
23.3
0.0855
0.0755
0.1090
0.0561
0.0573
0.0773
0.1304
0.1615
0.0550
0.0764
0.0697
0.0700
0.1010
0.1767
0.0520
0.0707
0.0575
0.1212
0.0629
0.0534
0.5087
0.7134
0.5659
0.8357
0.8161
0.2806
1.8171
0.7356
1.4507
1.6333
0.2989
0.3817
0.2869
0.3947
0.4136
1122; none
1126; 1229
1157; none
1159, none
1232; none
1238; 1332
1259; 826
1261; 827
1268; 1233
1270; none
1273; none
1276; none
1279; 1331
1280; none
1281; 1330
1282; none
1283; 1035
1284; 1033
1296; none
1298; none
1317; none
1318; none
1319; none
1320; none
1321; none
1427; 2437
1428; 2538
1429; none
1430; 2139
1431; 2336
1731; 536
1738; 437
1745; 338
1748; 239,139
1749; 240,140
–82.746665858
104.4e
104.3
104.1
104.0
103.6
103.5
102.7
102.0
102.0
101.5
101.5
100.0
99.9
99.9
97.1
96.9
96.4
96.2
95.9
95.1
94.6
91.6
91.4
90.8
90.6
90.4
90.3
89.9
89.6
89.3
89.2
88.8
57.6
57.4
57.3
57.2
57.1
57.0
57.0
56.9
55.8
23.7
23.6
23.5
23.5
23.4
0.1559
0.0878
0.1225
0.0821
0.1348
0.1039
0.0575
0.0686
0.1344
0.0704
0.0817
0.1319
0.2495
0.1514
0.1524
0.0574
0.1476
0.1180
0.0688
0.0564
0.0649
0.7556
0.0562
0.3470
0.2270
0.0968
0.0718
0.7598
0.0588
0.0992
0.3172
0.5672
0.5401
0.0624
0.5997
2.9915
0.0504
1.1596
0.1159
0.2865
0.1408
0.4665
0.2956
0.2579
0.5530
0.3665
1187; 1128,1129
1188; 1128,1129
1189; none
1190; none
1191; 2234,1034
1192; 2235,1035
1196; 1933
1200; 1328,831
1202; 1630,830
1205; 2234
1206; 2235
1217; 1631
1219; 627
1220; 626
1226; 1733,933
1235; none
1235; 728,729
1237; 728,729
1241; 2035
1244; 1431
1247; 1935
1261; none
1266; 1533,1231
1272; none
1273; none
1275; 1432,1433
1277; none
1279; none
1282; 1130
1284; 1026
1286; 1026
1289; none
1431; 2239,1938
1432; 2537,2237
1434; 1637
1435; none
1437; 2336
1438; 2540
1439; 2236
1441; 2236,1336
1453; 2438,2338
1727; 540
1730; 136
1733; 338
1734; 237
1735; 439
–82.654318825
aValues of E [nm] given in italics denote novel transitions generated on the application of electric field. Values in bold italics denote transitions
which will cease on application of more intensive electric field; bThe oscillator strength;cIn the field of 0.001 a.u; dIn the field of 0.005 a.u;eIn
the field of 0.01 a.u; fIn the field of 0.05 a.u; gIn the field of 0.10 a.u; hThere were 285 and 291 active transitions in the spectra without and with
the 0.01 a.u. electric field, respectively. In this Table only transitions with f >0.0500 are quoted.
of nitrogen provided UV spectrum composed of 5 bands
in the range of 100.2 to 23.6 nm, although the computa-
tions considered totally 30 transitions. Majority of those
transitions appeared inactive i. e. their oscillator strength,
J. Mazurkiewicz et al. / Natural Science 2 (2010) 1195-1210
Copyright © 2010 SciRes. OPEN ACCESS
1199
f = 0.0000. The most intensive transition was located at
56.9 nm. Application of the electric field of 0.001 a.u.
only slightly modifies the original spectrum. There is an
increase in the number of active transitions by one ex-
tremely weak transition at 51.7 nm and the 117 transi-
tion at 57.0 nm changed its HOMO LUMO character-
istics. Application of the electric field of such energy
stabilizes the molecule by 0.016582114 a.u. The 0.005
a.u. electric field increases the number of the active tran-
sitions to 10. All four extremely weak transitions appear
on the red side of the spectrum around 175 nm. The
bands shifts are almost negligible. The longwavelength
transitions move slightly red whereas the shortwave-
length transitions slightly migrate towards blue. Intensi-
ties of the transitions increase. The field of such energy
destabilizes the molecule in respect to that under the
influence of the weaker field. The destabilization energy
is only 0.013825361 a.u but nevertheless this system is
still more stable than that without the influence of the
electric field. Further increase in the energy of applied
electric field to 0.01 a.u. produces this time additional
transitions in the central (transitions 121 and 122 at
64.4 nm) and in shortwavelength region of the spec-
trum (128 and 129 transitions at 34.2 nm). Thus,
the total number of active transitions rises to 14. Addi-
tionally, two the longest wavelength transitions changed
their HOMOLUMO structure. The electric field of
such energy consequently produces further destabiliza-
tion of the nitrogen molecule by 0.014970233 a.u but
even now the molecule still remains more stable than
without the influence of the field. Just the application of
the 0.05 a.u. field which destabilizes the molecule by
0.0308861116 a.u. reduces the stability of that molecule
below that it had without the influence of the electric
field. That field adds further longest wavelength transi-
tion at 202.2 nm causing additionally slight bathochro-
mic shifts of the transitions on both red and blue sides of
the spectrum and some bands in the central region of the
spectrum move slightly hypsochromically. The electric
field of 0.1 a.u. introduces more pronounced changes in
the spectrum. The 19 transition ceases and the 18
transition appears instead. Some transitions change their
HOMO-LUMO structure. The 0.1 a.u. electric field in-
creases the molecule stability over that noted without
field by 0.011073860 a.u. Thus, the stabilization of the
molecule by electric field is non-linear in the energy of
that field.
The simulations of the spectrum for the system of two
nitrogen molecules provides the spectrum considerably
enriched in the transitions. In the spectrum for the sys-
tem without any influence of the external electric field
the number of transitions increases from totally 30 and 5
among them active for single nitrogen molecule to to-
tally 120 and 38 active, respectively. In this spectrum, all
excitations specific for the spectrum of the single nitro-
gen molecule cannot be recognized. The 152, 153,
157, 177 and 1121 transitions resembling these in
the spectrum of the single nitrogen molecule in their
position and intensity have more complex structure. In
this spectrum, two longest wavelength transitions are
less intensive than relevant transitions in the spectrum of
the single molecule but three shorter wavelength transi-
tions are more intensive than the corresponding transi-
tions in the spectrum of the single molecule. In the sys-
tem of two nitrogen molecules the total energy of the
system is lower than doubled energy of the single nitro-
gen molecule. The energy of stabilization due to inter-
molecular interactions of two nitrogen molecules is
0.008076807 a.u. The system of five nitrogen molecules
provides stabilization energy of 0.173319988 a.u. Thus,
the electric field providing stabilization of the system
increases with the number of interacting molecules.
In the bimolecular nitrogen system under the influ-
ence of the 0.01 a.u. electric field also the stabilization
resulting from the intermolecular interactions is noted.
This stabilization by 0.082799838 a.u. is stronger than in
corresponding monomolecular system However, in the
pentamolecular nitrogen system under the influence of
the same electric field the stabilization energy is lower
and reaches 0.072913550 a.u. Thus, in contrast to elec-
tric field non-perturbed systems an increase in the num-
ber of interacting molecules of nitrogen decreases the
energy of stabilization.
Figure 1 presents mapping of isosurface of the nitro-
gen molecule prior (left) and after (right) exposure to the
electric field of 0.01 a.u. In electric field perturbed
molecule a negative charge concentrates on both nitro-
gen atom increasing from 0.000 in non-perturbed mole-
cule to -0.048 in the molecule in the electric field.
Figure 2 presents optimized natural and 0.01 a.u.
electric field induced orientation of two and five nitro-
gen molecules.
Two nitrogen molecules without any influence of the
electric field remain practically nonpolarized and are
fairly arbitrarily mutually oriented. Under the influence
of the electric field they turn polarized and their bipolar
character induces certain charge density dependent mu-
tual orientation. Under the absence of the external elec-
tric field, very slightly polarized five nitrogen molecules
form practically disordered system whereas the electric
field polarized the molecules and the polarization for
particular molecules is different from one another as the
effect of their own field. Mutual orientation of these
molecules is clearly controlled by charge density inter-
actions.
The oxygen molecule considered as biradical provides
J. Mazurkiewicz et al. / Natural Science 2 (2010) 1195-1210
Copyright © 2010 SciRes. OPEN ACCESS
1200
Figure 1. Mapping of isosurface of the nitrogen molecule prior (left) and after (right) exposure to the
electric field of 0.01 a.u.
a b
c d
Figure 2. Optimized mutual orientation of two and five nitrogen molecules without field (a and c) and under the influ-
ence of the 0.01 au. electric field (b and d).
the spectrum composed of 8 transitions residing between
131.1 and 20.1 nm although there were considered 22
transitions (Table 2).
Its total energy is almost twice as low as that of the
nitrogen molecule. Exposure of the molecule to the elec-
tric field influences the total energy of the molecule in
an alternant way. A weak 0.001 a.u. electric field in-
creases the total energy of the molecule by 0.018720379
a.u. what means that the molecule becomes more oxida-
tive. Increase in the energy of the applied electric field to
0.005 a.u. stabilizes the former system by 0.025063273
a.u. in respect to the total energy of the initial and ex-
posed to the 0.001 a.u. energy molecules. The exposure
of the molecule to 0.01, 0.05 and 0.1 a.u. electric field
accordingly increases the total energy of the molecule by
0.046010234, decreases it by 0.047923038 and increases
again by 0.012487111 a.u., respectively. On exposure to
the 0.001 a.u. field, the number of the transitions in-
creases by one (15) appearing on the red side of the
spectrum at 136.6 nm. A slight bathochromic shift of the
other bands is observed with the decrease in the intensity
of the longwavelength and increase in the intensity of
the shortwavelength transitions. At the 0.005 a.u. field
two additional bands on the shortwavelength side of the
spectrum (118 and 119) are added. Simultaneously,
the 123 transition vanishes. This time, a slight hyp-
sochromic shift of all the bands takes place and their
intensities increase and decrease in the longwavelenght
and short wavelength regions, respectively. Further in-
crease in the energy of the applied electric field to 0.01
a.u. produces two additional transitions appearing in the
longwavelength (16) and central (114) region of the
spectrum. The “native” transitions practically stay in
place and their intensities change subtly. The increase in
the energy of applied field to 0.05 a.u. generates four
novel transitions in the central region (112, 113,
115 and 116) and, additionally, two transitions in
the shortwavelength region (120 and 121) of the
J. Mazurkiewicz et al. / Natural Science 2 (2010) 1195-1210
Copyright © 2010 SciRes. OPEN ACCESS
1201
Table 2. Simulated electronic spectra of one, two and five oxygen molecules without exposure and with exposure to external
electric field.
Transition energy (E) [nm] and its characteristicsa
Without electric field With electric field
Molecule
(total number
of transitions) E fb
Orbital orbital;
HOMO LUMO
and total energy [a.u.]
E fb
Orbital orbital;
HOMO LUMO
and total energy [a.u.]
131.1
88.0
88.0
80.3
80.3
46.1
23.3
20.1
0.3559
0.0504
0.0504
0.0926
0.0926
0.8969
0.0057
0.2837
17
18
19
110
111
117
122
123
–23.930508098
136.6c
135.4
88.2
88.2
80.7
80.7
46.2
23.5
20.3
0.0010
0.3525
0.0490
0.0490
0.0936
0.0936
0.9227
0.0060
0.2925
15
17
18
19
110
111
117
122
123
–23.911787719
136.0d
132.40
87.9
87.9
80.2
80.2
46.1
43.0
39.1
23.2
20.1
0.0031
0.3535
0.0507
0.0507
0.0924
0.0924
0.8888
0.0001
0.0001
0.0056
0.2810
15
17
18
19
110
111
117
118
119
122
123
–23.936250992
136.1e
136.0
132.1
87.9
87.9
80.2
80.2
53.5
46.1
42.9
39.1
23.2
20.1
0.0068
0.0002
0.3499
0.0502
0.0501
0.0927
0.0927
0.0001
0.8839
0.0018
0.0007
0.0056
0.2801
15
16
17
18
19
110
111
114
117
118
119
122
123
–23.890240758
141.1f
141.1
126.8
85.0
85.0
78.9
78.9
59.7
59.7
52.8
52.7
52.7
46.5
42.0
38.7
29.8
29.8
23.0
0.0088
0.0079
0.3445
0.0213
0.0212
0.1124
0.1123
0.0005
0.0004
0.0006
0.0005
0.0012
0.7697
0.0411
0.0341
0.0023
0.0023
0.0051
15
16
17
18
19
110
111
112
113
114
115
116
117
118
119
120
121
122
–23.938163796
O2
(22)
157.2g
157.0
127.8
83.7
83.7
74.4
0.0196
0.0191
0.2882
0.0036
0.0036
0.1116
15
16
17
18
19
110
J. Mazurkiewicz et al. / Natural Science 2 (2010) 1195-1210
Copyright © 2010 SciRes. OPEN ACCESS
1202
74.4
61.9
61.9
56.0
54.8
54.8
48.3
41.2
38.1
30.7
30.7
23.8
20.5
0.0015
0.0019
0.00100.
0086
0.0026
0.0022
0.7561
0.0565
0.1100
0.0096
0.0096
0.0064
0.2826
111
112
113
114
115
116
117
118
119
120
121
122
123
–23.925676685
(O2)2
(94)
147.1
85.6
81.0
0.2070
0.1178
0.0264
112
122
125
–47.926248950
151.3g
135.5
85.8
81.4
0.2056
0.0001
0.1182
0.0255
110
112
124
127
47.906263740
(O2)5
(598)
203.8
179.5
169.6
161.8
157.5
153.6
152.5
147.4
137.9
135.5
134 2
129.9
88.1
87.7
85.8
85.7
85.6
81.6
71.6
59.2
56.8
47.6
29.9
0.0001
0.0007
0.0012
0.0003
0.0354
0.0006
0.1145
0.0501
0.0001
0.0008
0.0013
0.0001
0.0004
0.0003
0.0005
0.0005
0.1161
0.0251
0.0002
0.0004
0.0003
0.0001
0.0007
127
138
140
143
149
150
152
159
167
170
172
177
1122
1125
1132
1133
1134
1152
1193
1240
1255
1350
1491
119.316786473
286.9g
286.8
286.1
241.6
165.2
161.9
156.4
142.1
131.5
104.9
101.3
97.4
97.3
46.1
45.2
41.5
41.5
40.8
38.9
37.6
37.5
37.3
32.4
32.4
32.0
31.3
29.6
23.4
0.0088
0.0089
0.0004
0.0002
0.0018
0.0008
0.0023
0.0005
0.0005
0.0026
0.0005
0.0022
0.0021
0.0001
0.0694
0.00010.
0009
0.4430
0.0017
0.0002
0.0001
0.0005
0.0004
0.00040.
0055
0.0001
0.0002
0.0001
12
13
14
16
111
113
116
120
121
127
132
138
139
183
184
196
197
199
1107
1120
1121
1122
1145
1146
1148
1149
1161
1247
–102.846760782
aThe data in the Table presented in italics relate to the novel transitions generated by the application of an electric field of a given energy. Such
values in bold italics denote transitions which cease on application of the electric field of the next higher energy; bThe oscillator strength; cIn
the field of 0.001 a.u.; dIn the field of 0.005 a.u; eIn the field of 0.01 a.u.fIn the field of 0.05 a.u; gIn the field of 0.10 a.u.
spectrum. The longest wavelength transitions shift ba-
thochromically whereas the other transitions move op-
-posite direction. At the 0.1 a.u. field only one novel
band appears as the shortest wavelength 123 transition.
All transitions except 118 and 119 move batho-
chromically. Simultaneously, longwavelength bands de-
crease their intensities whereas the transitions in the
shortwavelength and central regions increase their inten-
sities. Except the 118 transition, the other transitions
increase their intensities.
Such lack of relationships between applied electric
field and changes in the spectra pattern could result from
a complex response from lone electron pairs and un-
paired spins of both oxygen atoms to the varying dipole
moment forced by applied electric field.
Figure 3 presents mapping of isosurface of the oxy-
gen molecule without and with electric field of 0.01 a.u.
In the system of two oxygen molecules there is a sta-
bilization due to the intermolecular interactions. The
total energy of the system is lower by 0.063232754 a.u.
than doubled total energy of the single molecule. The
0.01 a.u. field cooperates with these interactions and the
stabilization of the system reaches 0.125782224 a.u. In
the system of five oxygen molecules intermolecular in-
teractions are less efficient. The total energy of the sys-
tem is higher by 0.336754017 a.u. than five-fold energy
J. Mazurkiewicz et al. / Natural Science 2 (2010) 1195-1210
Copyright © 2010 SciRes. OPEN ACCESS
1203
Figure 3. Mapping of isosurface of the oxygen molecule without electric field (left) and at 0.01 a.u.
electric field (right).
of the single molecule. The 0.1 a.u. electric field intro-
duces dramatic destabilization of the system. The cor-
res-ponding energy of destabilization is -16.604443008
a.u pointing to a highly oxidative ability of such system.
The field-perturbed oxygen molecules are clearly po-
lar and, therefore, they form the charge density regulated
system. In the system of five molecules their polariza-
tion entirely ceases and their orientation is rather arbi-
trary. The application of the electric field recovers the
polarization of the molecules which influences certain
mutual orientation of those molecules.
Figure 4. presents optimized orientation of two and
five oxygen molecules without intervention of electric
field and in the 0.01 a.u. electric field.
The simulation provided the UV spectrum of a single
water molecule consisting of 7 transitions, all with f >>
0.0000 (Table 3). Nine other transitions are inactive (f =
0.0000).
Application of the electric field of 0.01 a.u. modifies
the spectral pattern of unperturbed molecule on the red
side. Novel transitions appear at 100.1 and 91.8 nm and
one transition in original, unperturbed spectrum located
at 90.9 nm ceases. The transitions shift slightly towards
blue and their intensities vary irregularly.
Figure 5 presents the mapping of the isosurface of in-
dividual water molecules without and with the influence
of electric field of 0.01 a.u.
The electric field concentrates the negative charge on
the oxygen atom. The negative charge declines from
-0.383 to -0.414 and, in the same time, the positive
charge increased from 0.191 to 0.207. Thus, water
molecule becomes more acidic and more prone to form
dimers, trimers and so on. Such behavior can be respon-
sible for several peculiar, poorly understood properties
of water [27]. This result can be responsible for stabili-
zation of the molecule in the 0.01 a.u. field by
0.019448846 a.u.
In the spectrum of the system of 5 water molecules
totally 400 transitions in the UV region are considered
and among them only 199 transitions are characterized
by f > 0.0000. (Table 3). The transitions are situated in
the region from 111.3 to 27 nm. The five fold increase of
(a) (b)
(c) (d)
Figure 4. Optimized orientation of two and five oxygen molecules without intervention of electric field (a and c)
and in the 0.01 a.u. electric field (b and d).
J. Mazurkiewicz et al. / Natural Science 2 (2010) 1195-1210
Copyright © 2010 SciRes. OPEN ACCESS
1204
Figure 5. Mapping of isosurface of the water molecule prior (left) and after (right) expo-
sure to the electric field of 0.01 a.u.
Table 3. Simulated electronic spectra of one and five water molecules without exposure and with exposure to 0.01 a.u. external
electric field.
Transition energy (E) [nm] and its characteristicsa
Without electric field With electric field
Molecule
(total number
of transitions) E fb
Orbital orbital
HOMO LUMO
and total energy [a.u.]
E fb
Orbital orbital
HOMO LUMO
and total energy [a.u.]
H2O
(16)
111.3
90.9
84.3
64.5
56.1
29.6
29.0
0.0329
0.0106
0.1866
0.2536
0.3382
0.0909
0.1760
13; 45
18; 35
19; 36
112; 25
113; 26
116; 15
117; 16
–13.581465020
110.9
100.1
91.8
83.0
62.9
54.4
29.8
28.7
0.0317
0.0034
0.0140
0.1729
0.2860
0.2969
0.0787
0.1817
13; 45
16; 46
17; 35
19; 36
112; 25
113; 26
116; 15
117; 16
–13.600913866
(H2O)5c
(400)
91.3
85.7
84.9
84.4
84.1
83.9
83.1
83.1
66.2
65.1
63.8
63.4
62.8
58.4
58.1
57.3
57.1
56.3
55.8
54.9
54.6
54.3
30.1
30.0
29.7
29.6
29.5
29.0
29.0
28.8
0.0574
0.1692
0.1205
0.2383
0.0951
0.1172
0.0607
0.1003
0.1030
0.2198
0.0922
0.1638
0.2308
0.0934
0.1485
0.1396
0.0900
0.4467
0.0622
0.0796
0.0880
0.0519
0.0936
0.1125
0.1123
0.0685
0.1576
0.1042
0.1683
0.0947
133; none
137; 1326,1126
140; 1530
143; 1327,1127
145; 1921
146; 1228
150; none
151; 1621
1181; 1021
1191; 922
1199; none
1204; 1329
1208; 823
1219; 1022,1026
1221; 1022,1026
1226; 927,721
1228; 721
1233; 1028
1238; 1029
1247; 825
1250; none
1255; 624
1313; 421, 423
1314; 522
1316; 526
1317; none
1319; 527
1329; 328
1331; 424
1336; none
–67.963599996
110.6
94.5
87.4
86.8
86.6
85.6
84.7
81.8
68.3
65.8
64.6
62.3
62.1
61.8
55.8
55.7
55.7
55.4
55.2
54.6
54.2
53.8
30.3
29.9
29.6
29.6
29.6
28.4
27.8
27.3
0.0510
0.0800
0.1169
0.0950
0.0765
0.1341
0.1493
0.0939
0.0540
0.0775
0.0545
0.1045
0.5283
0.2575
0.5738
0.0652
0.0967
0.0909
0.0635
0.0721
0.0558
0.1820
0.0584
0.0767
0.1206
0.0849
0.1848
0.0722
0.0681
0.0518
19; none
129; none
143; 2028
146; 1821
147; 1729
150; 1426,1326
152; 1730
159; 1127
1156; 1225
1172; none
1179; none
1198; 1122,1123
1199; 621
1202; 723,724
1231, 727
1233; 1029
1234; 824
1234; 1026
1239; 1028
1246; 1130,1030
1252; none
1254; 626
1319; 421,422
1323; 529
1327; 526
1328; 424,425
1329; 530
1350; 526,326
1358; 327,227
1368; 327,227
–68.055033213
the water molecules makes the system more stable by
0.056274896 a.u. The electric field of. 0.01 a.u. reduces
the number of active transitions with f > 0.0000 from
217 to 214. Applied field makes the structure of particu-
J. Mazurkiewicz et al. / Natural Science 2 (2010) 1195-1210
Copyright © 2010 SciRes. OPEN ACCESS
1205
lar transitions entirely different from these in the
field-unperturbed spectrum. Application of the 0.01 a,.u.
field stabilizes the system of five water molecules in
respect to that without influence of the field. The stabi-
lization energy reaches relatively high value of
1.091433217 a.u. The stabilization can result from the
facilitation of the formation of intermolecular hydrogen
bonds.
The simulated UV spectrum of carbon dioxide con-
sists of totally 64 transitions among whose 26 are active
(f > 0.0000) (Table 4).
Based on the comparison of the wavelengths and in-
tensities of computed transitions, the application of the
0.01 a.u. field eliminates from the spectrum of unper-
turbed molecule weak transition at 222.1, changes the
structure of the 114 transition and adds another weak
transitions 117, 120, 144 and 155. Comparable
transitions in unperturbed and field-perturbed spectra
shift irregularly towards blue and red and also their in-
tensities vary irregularly. Applied 0.01 a.u. field destabi-
lized the molecule by 0.018192592 a.u.
Figure 6 presents changes of the electron density in
the carbon dioxide molecule prior to and after applica-
tion of the field of 0.01 a.u.
That Figure shows that after application of the electric
field of 0.01 a.u. negative charge non-equivalently con-
centrates on the oxygen atoms whereas positive charge
on the carbon atom changes negligibly. The destabiliza-
tion can result from the effect of the field upon interac-
tions with involvement of induced dipoles. Simulation of
the system of two CO2 molecules analyzed totally 256
transitions among which 86 are active with f > 0.0000.
The bimolecular system of CO2 is less stable by
0.007099722 a.u. Likely this destabilization results from
repulsion of the molecules. The 0.01 a.u. field increases
the repulsion.
The spectrum of the CO2 – H2O system illustrates the
state of the well known equilibrium between carbonic
acid and its components. As indicated by the total energy
of the systems, the 0.01 a.u. field causes destabilization
increasing total energy by 0.015102407 a.u. That field
entirely changes the spectrum. Except the shortest
wavelength 1145 transition, corresponding transitions
which can be recognized in both spectra have different
HOMO-LUMO characteristics (Table 4).
The simulation of the UVVIS spectrum of the unper-
turbed and field perturbed ammonia molecule provids
totally 24 transitions among whose only 12 transitions in
both cases are active (Table 5).
This difference appears in the structure of the transi-
Table 4. Simulated electronic spectra of one and two carbon dioxide molecules as well as carbon dioxide – water 1:1 system with-
out exposure and with exposure to 0.01 a.u. external electric field.
Transition energy (E) [nm] and its characteristicsa
Without electric field With electric
field
Molecule
(total number
of transi-
tions) E fb
Orbital orbital
HOMO LUMO
and total energy [a.u.]
E fb
Orbital orbital
HOMO LUMO
and total energy [a.u.]
CO2
(64)
222.1
142.2
138.3
131.8
131.6
130.8
120.3
101.3
97.7
94.9
91.8
91.5
77.2
69.5
61.8
61.7
52.2
48.4
45.6
35.2
33.3
33.2
30.3
29.2
23.8
23.3
0.0004
0.3564
0.0001
0.0014
0.0013
0.2958
0.2605
0.0362
0.1308
0.1582
0.0609
0.0110
1.3488
0.0012
0.0610
0.0618
0.0008
0.0062
0.1242
0.0021
0.0368
0.0406
0.2102
0.0022
0.0060
0.3157
17; 89,710
114; 89,811,710
115; 69,510
118; 610,59
119; 69,510
121; 811 ,49
124; 49
129; 39
130; 310
131; 39
133; 611
134; 511
136; 411
137; 311
140; 812
141; 712
145; 512
147; 412
149; 312
152; 29
157; 19
158; 110
160; 211
161; 111
164; 212
165; 112
140.8
138.8
133.1
132.7
132.7
122.3
121.9
99.7
97.9
96.3
93.4
93.4
77.5
69.8
61.9
61.8
52.5
52.4
48.4
45.6
35.2
35.2
33.4
33.4
30.4
29.5
0.1730
0.0001
0.6290
0.0059
0.0091
0.0032
0.0705
0.0325
0.1030
0.0906
0.0743
0.0858
1.3979
0.0092
0.0605
0.0606
0.0002
0.0003
0.0085
0.1209
0.0007
0.0002
0.0397
0.0406
0.2180
0.0030
114; 811
117; 711
118; 89, 811,710
119; 610,59
120; 69
123; 410
124; 49
129; 39
130; 310
131; 39
133; 611
134; 511
136; 411
137; 311
140; 812
141; 712
144; 612
145; 512
147; 412
149; 312
153; 29
155; 210
157; 19
158; 110
160; 211
161; 111
J. Mazurkiewicz et al. / Natural Science 2 (2010) 1195-1210
Copyright © 2010 SciRes. OPEN ACCESS
1206
–29.238512694 23.8
23.4
0.0006
0.3206
164; 212
165; 112
–29.220320102
(CO2)2c
(256)
134.6
133.9
132.9
98.5
98.3
98.0
98.0
96.4
93.0
92.9
92.8
92.6
77.6
77.5
61.7
61.7
61.7
45.6
45.6
33.3
33.3
30.4
23.4
0.0688
0.6023
0.9910
0.0585
0.0924
0.1127
0.1165
0.0520
0.0723
0.0772
0.0611
0.0659
2.5980
0.1587
0.1185
0.0574
0.0661
0.1312
0.1142
0.0772
0.0755
0.4096
0,5414
134; 1617
135; 1620
138; 1317
172; 620
173; 517
174; 518
175; 619
182; 1622,1322
188; 1021
189; 1122
190; 1221,921
191; 1222,922
1118; 822,721
1119; 822
1150; 1623,1324
1152; 1524
1153; 1423
1176; 523
1177; 624
1209; 218,118
1211; 220,117
1230; 421,322
1248; 223,124
–58.470925666
140.9
140.6
134.1
132.6
121.9
98.1
97.6
95.8
94.0
93.9
93.0
77.6
77.5
61.9
61.9
61.8
61.8
45.5
45.5
30.5
30.4
23.5
23.4
0.2113
0.0587
0.8054
0.5640
0.0994
0.0870
0.1054
0.1055
0.1002
0.1033
0.0832
1.6660
1.1105
0.0603
0.0610
0.06910
.0603
0.1249
0 .1115
0.2172
0.2118
0.3406
0.2747
134; 1421
135; 1622
142; 1619,1520
145; 1417,1421,1318
155; 717
186; 620
187; 518
193; 317
196; 1222;1122,619
197; 1222,1122,620
199; 921
1126; 1022
1127; 721
1148; 1624
1149; 1524
1150; 1423
1151; 1323
1182; 624
1183; 523
1226; 422
1227; 221
1250; 324
1251; 123
–58.434944686
CO2+H2O
(144)
138.8
132.9
96.4
95.8
92.6
92.4
91.0
86.6
84.3
76.7
65.6
63.1
61.7
61.7
56.9
55.5
45.2
30.1
29.3
28.8
23.3
0.0772
0.7053
0.0840
0.0772
0.1133
0.0866
0.0901
0.1552
0.1701
1.1481
0.0577
01478
0.0511
0.0858
0.0663
0.2342
0.0938
0.1839
0.0502
0.1674
0.3009
114; 1213,1015
124; 1114,1013
146; 414
147; 413
149; 815,715
150; 815,715
151; 915,916
153; 915,916
154; 917
164; 615
172; 515
176; 515,516
177; 1118,1018
178; 1118,1018
185; 817
191; 517
1107; 418
1128; 215
1129; 316
1131; 317
1145; 118
–42.851775857
138.6
129.9
121.5
100.7
99.1
89.8
84.2
78.4
74.0
65.4
61.3
61.3
56.8
46.1
30.1
29.5
29.4
23.1
0.3129
0.0001
0.2548
0.0623
0.0971
0.0798
0.1528
1.1594
0.1325
0.2515
0.0632
0.0629
0.3200
0.0782
0.2431
0.0606
0.0950
0.2562
114; 1215,1114
121; 1215
125; 613
136; 913,513
150; 914,514
153; 815,715,514
155; 917
162; 915,615
164; 915,615
178; 416
187; 1218
188; 1118
193; 417
1105; 918,518
1127; 316,215
1128; 315,317,215
1129; 317
1145; 118
–42.836673450
aThe data in the Table presented in italics relate to the novel transitions generated by the application of an electric field of a given energy. Such val-
ues in bold italics denote transitions which cease on application of the electric field of the next higher energy; bThe oscillator strength; cIn this Table
only transitions of f 0.0500 are given. The total number of the transitions with; f > 0.0000 is 86 and 82 in the spectra of one and two carbon diox-
ide without and with electric field, respectively. In the carbon dioxide – water system the relevant numbers are 67 and 68, respectively. Values of E
[nm] given in italics denote novel transitions generated on the application of electric field. Values in bold italics denote transitions which will cease
on application of more intensive electric field.
Table 5. Simulated electronic spectra of single molecule of ammonia without exposure and with exposure to 0.01 a.u. external
electric field and analogous computations for the ammonia-water system.
Transition energy (E) [nm] and its characteristics
Without electric field With electric field
Molecule
(total number
of transitions) E fa
Orbital orbital
HOMO LUMO
and total energy [a.u.]
E fa
Orbital orbital
HOMO LUMO
and total energy [a.u.]
NH3
(24)
123.3
111.7
106.0
71.2
0.0270
0.0532
0.0643
0.0112
13; 45
16; 46
17; 47
111; 35
120.9
109.9
105.9
71.2
0.0191
0.0682
0.0738
0.0189
13; 45
16; 46
17; 47
111; 35
J. Mazurkiewicz et al. / Natural Science 2 (2010) 1195-1210
Copyright © 2010 SciRes. OPEN ACCESS
1207
67.6
65.9
62.9
62.0
54.5
32.5
31.6
31.1
0.0050
0.0107
0.4495
0.4795
0.1984
0.0196
0.1124
0.1380
114; 25
115; 37,26
117; 36,27
118; 37,26
119; 36,27
123; 15
124; 16
125; 17
–10.944414844
69.7
67.5
63.9
63.5
55.7
32.8
32.1
31.7
0.0030
0.0012
0.4548
0.4811
0.2366
0.0278
0.1187
0.1347
114; 25
115; 37,26
117, 36,37,26
118; 36,26
119; 32,27
123; 15
124; 16
125; 17
–10.905433106
NH3 + H2O
(80)
128.3
110.8
109.6
109.3
103.1
89.6
88.8
83.5
83.3
80.3
73.7
71.7
69.5
69.0
66.9
64.4
64.3
63.7
62.0
60.1
59.9
58.2
57.4
56.3
56.1
54.3
53.5
52.5
51.6
50.4
33.1
31.4
31.2
31.0
30.0
29.2
28.6
28.6
27.1
26.8
0.0520
0.0300
0.0300
0.0342
0.0019
0.0149
0.0026
0.1751
0.0094
0.0034
0.0061
0.0082
0.0025
0.0108
0.0268
0.1634
0.0589
0.0410
0.0178
0.4280
0.5103
0.0107
0.0024
0.3176
0.0012
0.0241
0.1057
0.0002
0.0044
0.0011
0.0069
0.1313
0.1521
0.0003
0.0150
0.0866
0.0164
0.1480
0.0019
0.0003
13; 89
17; 812
18; 710
19; 813
111; 711
114; 810,610
116; 810,610
118; 611
119; 79
121; 811
125; 69
128; 712
131; 713
133; 59
134; 49
137; 612,310
138; 612,310
140; 613,513,412
142; 613,412
144; 512,413
145; 513,412
147; 510
149; 39
150; 511,311
152; 410
154; 511 ,311
155; 512,413
157; 411
159; 312
161; 313
165; 29
167; 212
169; 213
170; 210
172; 211
174; 110
176; 19
177; 111
179; 112
181; 113
–24.567018796
115.7
108.9
107.4
102.4
102.4
95.4
89.0
84.8
78.5
75.6
73.6
70.9
69.2
68.3
67.8
66.8
66.2
65.0
64.2
63.4
63.2
61.5
61.0
60.7
57.3
55.9
55.6
54.0
51.6
49.9
32.2
31.8
31.7
31.2
30.8
29.1
28.6
27.8
27.1
26.7
0.0063
0.0679
0.0316
0.0362
0.0588
0.0649
0.0593
0.0040
0.1286
0.0013
0.0027
0.0006
0.0197
0.0387
0.0005
0.0119
0.0073
0.3505
0.3906
0.2631
0.0268
0.0298
1.0054
0.0076
0.0394
0.4434
0.1134
0.0016
0.0042
0.0008
0.0137
0.0975
0.0475
0.1456
0.0080
0.0745
0.1713
0.0050
0.0034
0.0022
15; 810
17; 812
19; 79
110; 813,711
111; 813,711
113; 89
115; 811 ,611
117; 69
121; 811 ,611
123; 723
125; 510
128; 712
130; 513
133; 512. 410
135; 713
138; 610
139; 59
141; 512,410
142; 412
143; 39
145; 612
146; 311
149; 49
151; 613
152; 411
154; 311
155; 413
157; 310
159; 312
161; 313
166; 29,210
167; 212
168; 29,210
171; 213
172; 211
174; 19
175; 111
177; 110
179; 112
181; 113
–24.547055634
aThe oscillator strength
Figure 6. Changes of the electron density in the carbon dioxide molecule prior to (left) and after applica-
tion (right) of the field of 0.01 a.u.
J. Mazurkiewicz et al. / Natural Science 2 (2010) 1195-1210
Copyright © 2010 SciRes. OPEN ACCESS
1208
tions in the central part of the spectrum (transitions
117, 118 and 119). Applied electric field destabi-
lizes the system. Energy of destabilization is 0.038981738
a.u. i.e. the total energy of the molecule in the field is
higher than the total energy of field-unperturbed mole-
cule.
Figure 7 presents mapping of isosurface of the am-
monia molecule in unperturbed state and after its expo-
sure to the 0.01 a.u. electric field.
Applied electric field concentrates the charge on the
lone electron pair orbital of the nitrogen atom making
ammonia a stronger base. Corresponding data showed
that the negative charge on the nitrogen atom declined
from –0.415 into -0.420.
Totally 80 transitions were analyzed on simulation of
the UVVIS spectrum of the ammonia-water system (Ta-
ble 5). Forty of them appears active in the spectra with-
out and with the field of 0.01 a.u. Because in the electric
field water and ammonia turn into stronger acid and base,
respectively, their mutual interactions introduce a com-
plex spectral changes. Only in the most blue part of the
spectrum these changes appear minute.
The electric field of 0.01 a.u. destabilized also this sys-
tem. The energy of destabilization reaching 0.019963162
a.u. is lower than that in single ammonia molecule
placed in this field.
Figure 8 presents mapping of isosurface of the am-
monia – water system
One can see that in that system out of the electric field
the negative charge (0.432) is more pronounced at the
nitrogen atom of ammonia than at the oxygen atom of
the partnering water molecule (0.428). After the appli-
cation of the 0.01 a.u. electric field, the negative charge
is more concentrated at the water oxygen atom (0.452)
than at the ammonia nitrogen atom (-0.420). It provides
an evidence that in the electric field enhanced acidic and
basic properties of water and ammonia molecules, re-
spectively, result in the acid-base interactions in which
water is hydrogen donor and ammonia its acceptor.
Thus, except CO2, all investigated single small mole-
cules out of aura emit UV light in the area of the vacuum
ultraviolet. In the spectrum of CO2 one weak transition
appears at 221.1 in order to cease after application of the
0.01 a.u. electric field. In the system of two molecules
checked for nitrogen the first transitions appear at 180.4
and 169.6 nm, however, they are very weak. The transi-
Figure 7. Mapping of isosurface of the ammonia molecule in unperturbed state and after its
exposure to the 0.01 a.u. electric field.
Figure 8. Mapping of isosurface of the ammonia water molecules system in unperturbed state (two left images) and after its
exposure (two right images) to the 0.01 a.u. electric field.
J. Mazurkiewicz et al. / Natural Science 2 (2010) 1195-1210
Copyright © 2010 SciRes. OPEN ACCESS
1209
tions of the intensity comparable to these in the spectrum
of the single nitrogen molecule are met also at 100 nm.
In the spectrum of two oxygen molecules the first inten-
sive transition resides at the wavelength by 16 nm higher
than in the spectrum of the single molecule. However,
majority of the shorter wavelength transitions com-
pletely ceases. The spectrum of two CO2 entirely differ
from the spectrum of the single molecule. Anyway, the
longest wavelength transitions disappears. Further in-
crease in the number of molecules in the systems
checked for N2, O2 and H2O provides diverse results. In
the spectra of five nitrogen and five water molecules the
longest wavelength transitions seen in their spectrum of
two molecules are now absent. In contrast to them in the
spectrum of five O2 molecules longwavelength transi-
tions are added.
The effect of the electric field and on a given mole-
cule and their sets depends on the energy of the field and
it is not linear in that energy. Moreover, that effect is
specific for particular molecules. Only in the spectrum
of (O2)5 the electric field of 0.01 a.u. can generate long-
wavelength transitions beyond the vacuum ultraviolet
region. Also in the spectrum of N2 in the field of 0.05 a.u.
a weak transition at 202.2 nm can be seen. In no case
emission in the visible region can be found.
Since all transitions of the molecules under considera-
tions situated in the electric field are observed in the
vacuum ultraviolet region only spectrum of oxygen
would be observed for genuine plasma containing all the
molecules considered in this project.
4. CONCLUSIONS
Electric field over surfaces of inanimate objects rather
insignificantly change the electronic transitions in the
molecules constituting aura (N2, O2, H2O, CO2 and NH3).
All these molecules emit in the region of vacuum ultra-
violet. Only a system of 5 oxygen molecules in the field
of 0.01 a.u. exhibits weak transitions above 200 nm.
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