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中国物理学会期刊

甲烷在外场作用下的光激发特性研究

CSTR: 32037.14.aps.54.3087

Study on the effect of external electric field excitation on methane

CSTR: 32037.14.aps.54.3087
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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.

     

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