摘要
本文采用MPW1PW91/6-311++g(3df,3pd)方法研究了不同外加电场下SH自由基的基态性质,讨论了电偶极矩,电荷布居,能隙等随外电场的变化情况。研究表明:无电场键长、偶极矩与实验值符合较好;键长先减小后增加;偶极矩随着电场变化近似线性的变化,体系能量先增大后减小;能隙Eg的变化是先增大后减小,导致分子结构的稳定性与电场值息息相关。
The ground state properties under different applied electric fields are studied by the method of MPW1 PW91/6-311 ＋ g（ 3 df, 3 pd） and the electric dipole moment and charge distribution are discussed as well. Variation of energy gap with external electric field. The research shows that the bond length, dipole moment and experimental values are in good agreement. The bond length is reduced first and then increased; The dipole moment is approximately linear with the change of electric field, and the energy of the system increases first and then decreases. The change of energy gap Egis first increased and then reduced, resulting in the close relation between the stability of the molecular structure and the value of the electric field.
作者
杨敏
YANG Min(School of Physics and Electronic Science, Guizhou Teachers College, Guiyang 550018, China)
出处
《科技视界》
2018年第19期1-4,共4页
Science & Technology Vision
基金
贵州省教育厅青年科技人才成长项目(黔教合KY字[2016]214)
贵州省科技厅项目(黔教合KY黔科合平台人才【2017】5790-03)
关键词
SH自由基
辐射场
基态特性
SH free radical
Radiation field
The ground state properties
