Spectrum and Dissociation Characteristics of CHBr3 Molecule Under External Electric Fields

doi:10.19596/j.cnki.1001-246x.8502

Abstract

Abstract:

Ground-state configurations of bromomethane molecules under external electric fields were optimized on B3LYP/6-311G++(d, p) basis set using density functional theory. Molecular structure, total energy, dipole moment, bond length, charge distribution, orbital energy level, infrared spectroscopy, Raman spectroscopy and dissociation potential energy curve were analyzed computationally. It shows that with the increase of external electric field (0 a.u. -0.02 a.u.) along Y axis (parallel to the 1C-4Br line), the total molecular energy decreases, the 1C-4Br bond length increases, and the molecular dipole moment increases, the molecular energy gap decreases gradually, and the molecular infrared spectrum exhibits a blue shift. The dissociation potential energy curve shows that an external electric field with a strength of 0.02 a.u. makes the 1C-4Br bond broken and the molecule degraded.

Key words: tribromomethane, density functional theory, external electric field, dissociation potential energy

Wumaierjiang NAIPISAI, Haokui YAN, Abulimiti BUMALIYA, Danqi WANG, Mei XIANG, Huan AN. Spectrum and Dissociation Characteristics of CHBr₃ Molecule Under External Electric Fields[J]. Chinese Journal of Computational Physics, 2022, 39(5): 624-630.

Figures/Tables 20

Fig.1 The stable ground state configuration of CHBr3 molecule without external electric field

Table 1 Ground state structures of CHBr3 molecules with different optimization methods

Method	1C-4Br/nm	1C-2H/nm	A(5, 1, 4)/(°)	A(2, 1, 4)/(°)	μ/Debye
HF/6-311G	0.195 426	0.106 467	112.162 71	106.623 37	1.345 5
B3LYP/6-31G+(d, p)	0.198 301	0.108 234	111.311 65	107.795 5	0.925 1
B3LYP/6-311G++(d, p)	0.198 301	0.108 234	111.311 65	107.694 7	0.965 4
Experimental^[13]					0.99

Table 2 Bond lengths, dipole moment and total energy of CHBr3 molecules under external electric fields

F/(a.u.)	1C-4Br/nm	1C-2H/nm	μ/Debye	E/(a.u.)
0	0.195 234	0.108 093	0.965 4	-7 761.141 067
0.005	0.197 308	0.108 094	1.506 9	-7 761.142 198
0.01	0.200 097	0.108 09	2.564 5	-7 761.145 656
0.015	0.204 116	0.108 083	3.867 7	-7 761.151 64
0.02	0.211 896	0.108 052	5.642 7	-7 761.160 666

Fig.2 Bond length of CHBr3 molecule under external electric fields

Fig.3 Dipole moment of CHBr3 molecule under external electric fields

Fig.4 Total energy of CHBr3 molecule under external electric fields

Table 3 Charge distribution of CHBr3 molecule under external electric fields

F/(a.u.)	C	Br
0	-0.293	0.017
0.005	-0.292	-0.054
0.01	-0.289	-0.131
0.015	-0.284	-0.217
0.02	-0.275	-0.331

Fig.5 Charge distribution of CHBr3 molecule under external electric fields

Table 4 The lowest empty orbital energy, the highest occupied orbital energy and energy gap of CHBr3 molecules under external electric fields

F/(a.u.)	E_L/(a.u.)	E_H/(a.u.)	E_G/eV
0	-0.091 87	-0.292 25	5.450 336
0.005	-0.093 61	-0.291 9	5.393 488
0.01	-0.099 97	-0.291 18	5.200 912
0.015	-0.112 58	-0.290 88	4.849 76
0.02	-0.133 83	-0.292 9	4.326 704

Fig.6 EL(the lowest empty orbital energy) and EH (the highest occupied orbital energy) of CHBr3 molecule under external electric fields

Fig.7 Energy gap of CHBr3 molecule under external electric fields

Fig.8 IR spectra of CHBr3 molecule under external electric fields

Table 5 IR spectra of CHBr3 molecule under external electric fields

Vibration	Frequency/cm^-1	Ref.[19]
Cl-Br₃ d-deform	150.53	155 cm^-1
C-Br₃ s-deform	219.15	222 cm^-1
C-Br₃ s-str	527.36	541 cm^-1
C-Br₃ d-str	621.18	669 cm^-1
C-H bend	1 169.83	1 149 cm^-1
C-H str	3 198.23	3 042 cm^-1

Fig.9 CBr3 d-deform vibration and CBr3 s-deform vibration of CHBr3 molecule under external electric fields

Fig.10 CBr3 d-str vibration of CHBr3 molecule under external electric fields

Fig.11 Raman spectrum of CHBr3 molecule under external electric fields

Fig.12 Raman spectrum of CHBr3 molecule under external electric fields

Fig.13 UV-V is spectrum of CHBr3 molecule without external electric field

Fig.14 UV-Vis spectrum of CHBr3 molecule under external electric fields

Fig.15 Potential energy curve of 1C-4Br bond of CHBr3 molecule under external electric fields

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Spectrum and Dissociation Characteristics of CHBr₃ Molecule Under External Electric Fields

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