Laser & Optoelectronics Progress, Volume. 59, Issue 3, 0302001(2022)
Molecular Structure and Dissociation Characteristic of 4-Bromophenol Under External Electric Fields
Density functional theory (DFT) and time-dependent density functional theory (TDDFT) at the B3LYP/6-311+G(d, p) level were used to calculate and optimize the physical characteristics of 4-bromophenol under the different electric fields, including the bond length, bond angle, total energy, dipole moment, energy gap, infrared spectrum, dissociation properties, and excited state. The results revealed a significant change in the molecular structure of 4-bromophenol under an external electric field (0-0.03 a.u.). The molecular C—Br bond length, O—H bond length, and dipole moment increased gradually with increasing external electric field, while the C—O bond length, total energy, and energy gap decreased gradually. The four absorption peaks of the molecular infrared spectrum showed a red shift. Simultaneously, the first 10 excited states also showed a red shift. When the external electric field intensity was 0.03 a.u., the potential barrier disappeared, and molecular dissociation was observed.
Get Citation
Copy Citation Text
Huan An, Haokui Yan, Mei Xiang, Bumaliya Abulimiti, Xingchen Wang, Jingyan Zheng. Molecular Structure and Dissociation Characteristic of 4-Bromophenol Under External Electric Fields[J]. Laser & Optoelectronics Progress, 2022, 59(3): 0302001
Category: Atomic and Molecular Physics
Received: Apr. 28, 2021
Accepted: May. 8, 2021
Published Online: Jan. 24, 2022
The Author Email: Xiang Mei (67634550@qq.com), Abulimiti Bumaliya (maryam917@163.com)