摘要
在不同理论水平优化得到SH2分子的基态稳定构型,通过基态能量比较,选取密度泛函B3P86方法和6-311++g(3df,3pd)基组对SH2在不同外电场下分子基态的稳定电子结构进行计算,研究了外电场对SH2分子基态总能量、键长、键角、偶极矩、能级分布、能隙、电荷分布的影响.结果表明,随着Z方向外电场的增加,键角、偶极矩和H原子电荷递增,总能量、能隙和S原子电荷递减.分子键长随着Z方向外电场绝对值的增加而增加.
The equilibrium structures of the ground state of SH2 molecule are computed at various theoretical levels.Compared with the ground state energy,the DFT-B3P86 method and 6-311＋＋g（3df,3pd） basis set are used to optimize the geometric structure of the ground state of SH2 molecule in electric fields ranging from-0.009 to 0.009a.u.The effects of electric fields on the system energy,bond distance,bond angle,dipole moment,energy levels,HOMO-LUMO gaps,charge distribution and the infrared spectrum for the ground states of SH2 molecule are studied.The results show that the molecular bond distance,dipole moment,HOMO-LUMO gaps and the total atomic charges gradually decrease and the energy,frequency and IR intensity gradually increase as the increase of the external electric field along the molecular axis Z.At the same time,the potential energy curve of the ground state（X1A1）of SH2 molecule rise and the dissociation energy decrease with the increasing external electric field.
出处
《四川大学学报（自然科学版）》
CAS
CSCD
北大核心
2013年第2期326-330,共5页
Journal of Sichuan University(Natural Science Edition)
基金
贵州省科学技术基金(黔科合J字LKS[2010]08)
贵州省科学技术基金(黔科合J字LKS[2012]2276)
关键词
外电场
SH2分子
结构特性
external electric field
SH2 molecule
structural properties
