Chinese Journal of Quantum Electronics, Volume. 40, Issue 5, 644(2023)
Dissociation properties and spectra of dibromochloromethane under external electric field
Figures & Tables(13)
Fig. 1. Stable ground configuration of CHClBr2 molecule without external electric field
Fig. 2. The Bond length of CHClBr2 molecules versus external electric fields
Fig. 3. The electric dipole moment of CHClBr2 molecules versus external electric fields
Fig. 4. The total energy of CHClBr2 molecules versus external electric fields
Fig. 5. The Charge distribution of CHClBr2 molecules under external electric fields
Fig. 6. The lowest empty orbital energy, highest occupied orbital energy of CHClBr2 molecules under external electric fields
Fig. 7. The energy gap of CHClBr2 molecules under external electric fields
Fig. 8. The IR spectra of CHClBr2 molecules under external electric fields
Fig. 9. The IR spectra for C-Cl rock vibration and Cl-C-Br bend vibration of CHClBr2 molecules under external electric fields
Fig. 10. The IR spectra for C-Br str vibration and C-Cl str vibration of CHClBr2 molecules under external electric fields
Fig. 11. The dissociation potential energy surfaces along C-Cl bond of CHClBr2 molecules under external electric fields
Table 1. The calculated parameters of the optimized structure of CHClBr2 molecules at different level
View tableView in ArticleTable 1. The calculated parameters of the optimized structure of CHClBr2 molecules at different level
Method Basis set 1C-3CI 1C-4Br 1C-5Br 1C-2H Hartree-Fock 3-21G 1.85766 1.96143 1.96140 1.06825 Semi-empirical PDDG 1.76000 1.91000 1.91000 1.07000 Semi-empirical PM3 1.66919 1.90385 1.90385 1.10393 Semi-empirical AM1 1.73441 1.91992 1.91992 1.11359 Semi-empirical PM3MM 1.66919 1.90385 1.90385 1.10393 DFT-B3LYP 3-21G 1.88631 1.97330 1.97330 1.08178 DFT-B3LYP 6-311G 1.86285 1.97655 1.97655 1.07711 DFT-BPV86 6-311 1.87002 1.98346 1.98346 1.08698 MP2 3-21 1.89739 1.98405 1.98409 1.08194 Reference[ 23 ]- 1.749 1.930 1.930 1.115
Table 2. Vibration of CHClBr2 molecules under external electric fields
View tableView in ArticleTable 2. Vibration of CHClBr2 molecules under external electric fields
Vibration Frequency / cm-1 C-Cl rocking vibration 210.65 Cl-C-Br bending vibration 309.66 C-Br stretching vibration 738.81 C-Cl stretching vibration 863.60 C-H rocking vibration 1105.75 C-H stretching vibration 3014.45
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Aizezi NUERBIYE, Haokui YAN, Mei XIANG, Abulimiti BUMALIYA, Huan AN. Dissociation properties and spectra of dibromochloromethane under external electric field[J]. Chinese Journal of Quantum Electronics, 2023, 40(5): 644
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Received: Nov. 29, 2021
Accepted: --
Published Online: Nov. 24, 2023
The Author Email: XIANG Mei (mei811014@126.com), BUMALIYA Abulimiti (maryam917@163.com)
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