An ab initio pair potential for Ne₂ and the equilibrium properties of neon

Abstract

Fourth-order Möller—Plesset quantum mechanical perturbation theory with all excitations up to quadruple included, MP4(SDTQ), is used to calculate an ab initio pair potential energy function for neon. This potential is in reasonable agreement with that obtained from experiment, having a well depth some 8.5% smaller but with a well position which agrees within experimental error. This pair potential is used to calculate the second virial coefficient, the room temperature isotherm and the compressibility factor for bulk neon. There is reasonable agreement with experimental values.