摘要
采用密度泛函和含时密度泛函方法在6-311g 基组水平上对比研究了八极矩外电场对CH3自由基的几何构型、轨道能级分布、激发能、振子强度以及电偶极矩、原子电荷数和离解能等特性的影响。结果表明,在外电场作用下甲基的激发能,偶极矩和极化率上升,离解能下降,说明较强外电场的作用有助于CH3的离解。
The geometric structure, energy levels distribution, excitation energy, oscillator strengths and dipole moments, total atomic charges of CH_3 under external electric field were investigated in DFT and TDDFT levels with basis sets 6-311g^(**).The results show that the excitation energies, dipole moments and polarizability ascend, whereas dissociation energies decrease for methyl under external electric field.Showing that strong external electric field can easily lead to dissociation for CH_3.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2004年第3期461-465,共5页
Journal of Atomic and Molecular Physics
基金
国家自然科学基金资助项目(NSAF10376022)
井冈山师范学院科研基金项目。
关键词
甲基
含时密度泛函
激发态
外场效应
Methyl
TD-DFT
Excited states
Effect under external electric field
