Potential energy surface and ro-vibrational energies of Ne-3(+) in the ground electronic state

摘要

A global potential energy surface of Ne-3(+) in its ground electronic state is evaluated using a Rayleigh-Schrbdinger version of the third-order multireference many-body perturbation theory (MR-MBPT) in a complete model space. The ab initio data are fitted quantitatively to a model potential energy function expressed in the Jacobi coordinates, and the fitted function is used to evaluate the ro-vibrational energies of Ne-3(+) using the (bond length-bond angle) Sutcliffe-Tennyson (ST) and (hyperspherical) Yamashita-Morokuma-Leforestier (YML) approaches. (C) 2002 Wiley Periodicals, Inc. [References: 27]