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
- Chinese Journal of Quantum Electronics
- Vol. 40, Issue 5, 644 (2023)
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
|
Table 2. Vibration of CHClBr2 molecules under external electric fields
Set citation alerts for the article
Please enter your email address
© Copyright 2018-2021 | Chinese Laser Press. All Rights Reserved 沪ICP备15018463号-20