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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2I30/2和激发态2I10/*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2I30/*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 potential energy curves associated with the dissociation limit of 2I30 / 2 and 2I10 / * 2 atomic states of CH3I molecules of methyl iodide were calculated using the ab initio quasi-degenerate and perturbation theory of second-order spin-orbital multi-configuration calculations. , The photodissociation of CH3I molecule was analyzed, and the quantum yield of 2I30 / * 2 excited iodine atom was estimated. The calculated results show that this method can be used to explain the photodissociation results.