摘要
采用密度泛函及含时密度泛函理论(TD-DFT)的B3P86方法,在6-311++g(2df)基组水平上计算2-甲基环己酮(CH_3—C_6H_9O)分子从基态到第1~第8个激发态的激发能、波长和振子强度,并考察非对称有限电场对CH_3—C_6H_9O分子激发态的影响规律.结果表明:CH_3—C_6H_9O分子的S2,S3,S4,S5,S8等激发态激发能随电场强度的增大呈急剧减小趋势,即外电场作用下CH_3—C_6H_9O分子易于激发和离解.
Using the B3P86 method of density functional theory and time-dependent density functional theory(TD-DFT),we calculated excitation energies, wavelengths and oscillator strengths of2-methylcyclohexanone(CH_3—C_6H_9O)molecules from ground state to the excited states of 1—8at the 6-311+ +g(2df)basis sets,and studied the influence of the excited states of CH_3—C_6H_9O molecules under different external electric fields.The results show that the excitation energies of the excited states S2,S3,S4,S5,S8 of CH_3—C_6H_9O molecule decrease sharply with the increase of external electric field intensity.The CH_3—C_6H_9O molecule can be easily excited and dissociated under the action of external electric field.
作者
鲍捷
欧仁侠
BAO Jie OU Renxia(CoLlege of Biomedical Engineering, Jilin Medical University, Jilin 132013, Jilin Province, China)
出处
《吉林大学学报(理学版)》
CAS
CSCD
北大核心
2017年第4期979-984,共6页
Journal of Jilin University:Science Edition
基金
吉林省教育厅"十二五"科学技术研究项目(批准号:吉教科合字[2014545])
关键词
2-甲基环己酮
电场
激发态
含时密度泛函理论
2-methylcyclohexanone
electric field
excited state
time-dependent density functional theory(TD-DFT)