PARTIAL POTENTIAL ENERGY SURFACE AND ITS APPLICATIONS IN REACTIVE RESONANCES

Abstract

The conception of partial potential energy surface (PPES) is presented in this paper. PPES can be abstracted from complete potential energy surface (CPES), therefore, it can be constructed with ab initio quantum chemical method. For the systems of H + H 2→ H 2+ H , I + HI → IH + I and I -+ HI → IH + I -, the construction and applications of PPES are proposed as typical examples. It can be seen that the applications of PPES demonstrate remarkable virtues in the analysis of reaction mechanism and the formation of scattering resonance states.