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Vibrational and Rotational Excitation and Dissociation of CO_2 Reexamined

机译:振动和旋转激发和离解的CO_2

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摘要

Quantum chemistry calculations are undertaken to elucidate the potential energy surfaces of the lowest singlet (S0) and triplet (T1) electronic states of CO_2. The region of the potential energy surfaces where the SO and Tl states cross is determined and its effect on the CO_2 dissociation rate coefficients is discussed. It is suggested that the singlet-triplet transition is the bottleneck in the CO_2 excitation process that controls the temperature dependence of the dissociation rate.
机译:进行量子化学计算以阐明CO_2的最低单重态(S0)和三重态(T1)电子态的势能面。确定了势能表面的SO和T1态交叉的区域,并讨论了其对CO_2离解速率系数的影响。提示单重态-三重态转变是CO_2激发过程中的瓶颈,它控制着解离速率的温度依赖性。

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