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中国物理学会期刊

CH3I分子的光解离的自旋-轨道从头计算

CSTR: 32037.14.aps.57.4130

Spin-orbit ab initio calculation of photodissociation of methyl iodide

CSTR: 32037.14.aps.57.4130
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  • 采用从头计算二阶自旋-轨道多组态准简并微扰理论计算了碘代甲烷CH3I分子与基态2I03/2和激发态2I0*1/2原子解离极限相关联的势能曲线. 计算了CH3I分子的吸收谱,分析了CH3I分子的光解离过程,并估计了激发态碘原子2I0*3/2的量子产额. 计算结果表明,该方法可用以解释光解离实验结果.

     

    The effective potential energy curves correlated to 2I03/2 and 2I01/2* atom limits are calculated using second order spin-obit multiconfigurational quasidegenerate perturbation theory (SO-MCQDPT). The absorption spectra of CH3I molecule are calculated, photodissociation processes of CH3I molecule are analyzed and the quantum yields of 2I01/2* atom are estimated. The present calculations can be used to interpret the experimental results.

     

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