Theoretical calculations of a new potential energy surface for the H + Li2 reaction

Angelo M. Maniero,Paulo H. Acioli,Geraldo Magela e Silva,Ricardo Gargano

Chemical Physics Letters（2010）

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摘要

Pseudo-three-dimensional plot of potential energy surface for H+Li2 abstraction reaction calculated at θ=42:675° (minimum configuration). Isoenergetic contours are spaced by 12.5kcal/mol. The energy zero was set at the entrance channel asymptote (Li2).

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关键词

new potential energy surface,theoretical calculations

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