Numerical Calculations for the Reaction Probabilities of the Collinear H+H2 (0) Reaction with LCAC-SW Method
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Abstract
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 PR00 for the ground state to ground state has a shap resonance peak at E=1.27eV.
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