A new ab initio potential for the neon dimer and its application in molecular dynamics simulations of the condensed phase

Abstract

An ab initio potential for the neon dimer is derived yielding about 92% of the experimentally estimated interaction energy. In addition to large basis sets on the nuclei, bond functions are utilized for polarization in Møller-Plesset MP4(SDTQ) calculations. The analytical potential was used to solve the nuclear Schrödinger equation for comparison with and prediction of spectroscopic properties and to perform classical molecular dynamics simulations in the condensed phase at high pressures. In the supercritical state at room temperature and pressures up to 1000 MPa the error in the predicted pressure is always less than 4%.