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将选态速度常数的计算推广到任意指定反应物、过渡态的振动激发态.用此法计算了H+H_2(v)及其同位素经不同振动激发过渡态时的速度常数,发现弯曲振动模激发所得结果与实验值更符合,并且在给定能量下,过渡态的弯曲振动模激发比其对称伸缩模激发更有利于反应进行.
The calculation of the velocity constants of the selected states is generalized to the vibrational excited states of any given reactant and transition state. The velocity constants of the H + H_2 (v) and its isotopes excited by different vibrations are calculated by this method. It is found that the bending vibration modes The results of excitation are more in line with the experimental values, and at a given energy, the bending vibration modes of the transition state are more favorable to the reaction than their symmetric stretching modes.