A fully ab initio potential energy surface for ClH_2 reactive system

摘要

An ab initio analytical potential energy surface called BW3 for the CIH_2 reactive system is presented. The fit of this surface is based on about 1 2000 ab initio energy points, computed with multi-reference configuration interaction (MRCL) and scaling external correlation (SEC) method and a very large basis set. The precision in the fit is very high.