用LCAC-SW法计算H+H_2(0)→H_2+H一维共线反应几率

Numerical Calculations for the Reaction Probabilities of the Collinear H+H_2 (0) Reaction with LCAC-SW Method

用排列通道线性组合散射波方法(LCAC—SW法)计算了一维共线反应H—H(O)→H—H的反应几率.在采用较小基组(振动能级数目n上=10.分布高斯基函数数目n(?)=10的情况下,得到了与精确量子计算数值相吻合的结果,算得H—H(O)交换反应的阈能大约在E=0.45eV附近,并且得出基态→基态的反应几率P^R_(cc)在E=1.27eV附近有尖峰存在.

The reaction probabilities of the collinear H + H2 (0) →H2+H reaction are calculated with LCAC-SW method. The results we've obtaned agree well with the EQ values, even using small base sets (the number of vibrational base functions ntib=10, the number of distributed Gauss functions ngas = 10). The calculated threshold energy for the colliear H+H2 (0) reaction is about at E = 0. 45eV and the reaction probabilities P00R for the ground state to ground state has a shap resonance peak at E=1. 27eV.