摘要
采用密度泛函B3LYP方法在6-31G(d,p)基组水平上,优化了不同外电场下CH3F分子的基态稳定构型、电偶极矩和分子的总能量,并分析了CH3F分子从HOMO-2到LUMO+2轨道的能量变化,然后利用杂化CIS-DFT方法在同样的基组下计算了外电场下CH3F分子的前9个激发态的激发能、波长和振子强度,结果表明,在没有外电场的条件下,CH3F分子只有一个激发态不能够激发,从基态跃迁到第5激发态.在有外电场的作用下,总能量随外电场的增加先增加后减少,偶极矩随外电场的增加先减小后增大,其前线轨道的能量随外电场的增加变化不明显.另外,外电场对CH3F分子的激发波长也产生了一定影响.
The ground states parameters,dipole moment,charge distribution and the energies of MOs of CH3F under different intense electric fields are optimized using density functional theory（DFT）B3LYP based on the 6-311G（d,p） basic set level.The excitation energy,wavelength,oscillator strengthens from ground state to the first nine different excited states are calculated employing the revised hybrid CIS-DFT method（CIS-B3LYP） in external electric fields.The results show that the CH3F has only one excited state from ground state to the fifth excited state without external electric fields,the energy are proved first increasing then decreasing with the increasing of external fields,but the dipole moment is contrary.The energies of MOs did not change significantly with the increasing of external fields.Other,the electric fields have some effect on the wavelengths of CH3F.
出处
《河南大学学报（自然科学版）》
CAS
北大核心
2011年第6期572-576,共5页
Journal of Henan University:Natural Science
基金
贵州省科学技术基金(黔科合J字[2011]2114号)
凯里学院院级课题(Z1109
Z1124)
关键词
CH3F
激发态
外电场
激发能
CH3F
excited state
external electric fields
excited energies
作者简介
荆涛（1981-），男，湖北荆门人，硕士，主要从事计算机模拟、量子场论等方面的研究。
通讯作者：梁冬梅，E-mail：Hezedongmei．2007@163．com
