Spectral Characteristic of Phosgene in External Electric Field  

作　　者：Huan An Mei Xiang Bumaliya Abulimiti Jingyan Zhen 

机构地区：[1]School of Physics and Electronic Engineering,Xinjiang Normal University,Urumqi 830054,China

出　　处：《Journal of Electronic Research and Application》2022年第2期1-9,共9页电子研究与应用

基　　金：National Natural Science Foundation of China(Grant Number:21763027);Innovation Team for Monitoring of Emerging Contaminants and Biomarkers(Grant Number:2021D14017);Xinjiang Regional Collaborative Innovation Project(Grant Number:2019E0223);Scientific Research Program of Colleges and Universities in Xinjiang(Grant Number:XJEDU2020Y029);“13th Five-Year”Plan for Key Discipline Physics Bidding Project of Xinjiang Normal University(Grant Number:17SDKD0602).

摘　　要：Phosgene is highly toxic, and it plays a role in the depletion of the ozone layer. The ground state geometric structure and spectral characteristic of phosgene in various external electric fields were calculated via the density-functional theory (DFT) and time-dependent density-functional theory (TDDFT) with the B3LYP/6-31+G(d) basis set. With external electric field, the structure of phosgene changed significantly. With increasing electric field, the bond lengths of 1C-3Cl and 1C-4Cl increased;the total energy and energy gap initially increased and then decreased, whereas the dipole moment initially decreased and then increased. Most of the IR vibrational frequencies were redshifted. The wavelength of the singlet excited state increased, reflecting a red shift, and the oscillator strengths of most transitions belonged to forbidden transitions. These results are of great significance for studying the dissociation of phosgene in external electric field.

关 键 词：Density-functional theory PHOSGENE Spectrum characteristic External electric field Molecular dynamics 

分 类 号：O62[理学—有机化学]