Potential Energy Surface for Si -H2 System

Abstract

The first three-dimensional potential energy surface (PES) of Si-H 2 system is calculated by the coupled cluster singles-and-doubles with noniterative inclusion of connected triple [CCSD (T)] level of theory. The computations involve full counterpoise corrections and large basis sets including midbond functions. The 198 ab initio points on the PES are fitted to a 96-parameter algebraic form with an average absolute error of 0.3425% and amaximum error less than 4.0072%. The characteristics of the fitted PES are compared with those of previous surfaces. Unlike the older surfaces, our PES has the anisotropy thought to be required for a proper description of experimental data.