大气中HCO^+与COH^+ 分子体系的分析势能函数

The analytical potential energy function for HCO^+ and COH^+ in the atmosphere

在从头算的基础上,对HCO+和COH+的全势能表面用多体项展式方法进行优化,确定了分析势能函数,并且正确地再现了HCO+和COH+的结构与能量。

This paper has optimized the whole potential surface for HCO + and COH + in the ground states with the many body expansion method basing on the ab initio, and has derived the analytical potential energy function. Then the structures and energies for HCO + and COH + can correctly reappear on the potential surface, and the angular saddle for the isomerization reaction between HCO + and COH + has been predicted.