中国科学院大学学报2019，Vol.36Issue(6)：839-843,5.DOI:10.7523/j.issn.2095-6134.2019.06.016
溴乙烷在外电场下的光谱和解离特性
Dissociation characteristics of bromoethane under external electric fields
摘要
Abstract
Bromoethane dissociates and generates the bromine radical under the radiation from the sun,which destroys the atmospheric ozone layer.So,it is necessary to take effective measures to degrade bromoethane.We use the density function theory (DFT) and calculate the dissociation properties and spectral characteristics of bromoethane under the external electric fields (0-0.028 5 a.u.) at the B3LYP/6-31G+(d,p) level.It is showed that the total energy of the molecule decreases as the external field increases from 0 a.u.to 0.028 5 a.u.along the Z-axis.Meanwhile,the energy gap decreases monotonically and the dipole moment increases.It is shown in the potential energy curves that the electric field of 0.030 a.u.is strong enough to break the C-Br bond.The results provide important information for the degradation of bromoethane under external electric fields.关键词
溴乙烷/密度泛函理论/降解/外电场/红外光谱Key words
bromoethane/DFT/degradation/external electric field分类
化学化工引用本文复制引用
靳亚茹,刘玉柱,段逸群,张翔云,尹文怡,林华,布玛丽亚·阿布力米提..溴乙烷在外电场下的光谱和解离特性[J].中国科学院大学学报,2019,36(6):839-843,5.基金项目
Supported by the National Natural Science Foundation of China (U1932149,21763027),Natural Science Foundation of Xinjiang (2017D01B36) and Natural Science Foundation of the Higher Education Institutions of Jiangsu Province (18KJA140002) （U1932149,21763027）
