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甲烷在外场作用下的光激发特性研究

徐国亮 朱正和 马美仲 谢安东

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甲烷在外场作用下的光激发特性研究

徐国亮, 朱正和, 马美仲, 谢安东

Study on the effect of external electric field excitation on methane

Xu Guo-Liang, Zhu Zheng-He, Ma Mei-Zhong, Xie An-Dong
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  • 采用密度泛函B3LYP和组态相互作用方法在6-311++G**水平上计算了甲烷从基 态到前六个激发态的跃迁波长,振子强度,自发辐射系数An0和吸收系数B 0n( n=1—6).同时研究了外电场对甲烷分子的激发态的影响规律.结果表明,随外电场强度增大 ,系统总能量变化较小,同时最高占据轨道HOMO与最低空轨道LUMO的能隙gaps变小,费米能 级Fermi levels略有下降.甲烷基态(X~lAl)在外场作用下,易 于向高激发态产生跃迁.
    The present paper is devoted to the calculation of transition wavelengths, os cillator strengths f, Einstein An0 and B0n coefficients of methane from ground state X~lAl to the first six di fferent excited states by employing density functional theory and single substitute con figuration interaction (CIS) approach with basis sets 6-311++G**. At the same time, the excited states of methane under an external electric field are i nvestigated. It is shown that the total energy of the system has little change d, and simultaneously the HOMO-LUMO gaps become small and the Fermi levels dec lines slightly as the external electric field intensity become strong. The trans ition between ground state X~lAl and the high-excited state of methane is easy bring about.
    • 基金项目: 国家自然科学基金(批准号:10376022)资助的课题.
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  • 文章访问数:  6920
  • PDF下载量:  845
  • 被引次数: 0
出版历程
  • 收稿日期:  2004-09-07
  • 修回日期:  2004-10-25
  • 刊出日期:  2005-07-07

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