Ab Initio Potential Energy Surface for NaCl-H2 with Correct Long-Range Behavior.

Abstract

We report a full dimensional ab initio potential energy surface for NaCl-H2 based on precise fitting of a large data set of CCSD(T)/aug-cc-pVTZ energies. A major goal of this fit is to describe the very long-range interaction accurately. This is done in this instance via the dipole-quadrupole interaction. The NaCl dipole and the H2 quadrupole are available through previous works over a large range of internuclear distances. We use these to obtain exact effect charges on each atom. Diffusion Monte Carlo calculations are done for the ground vibrational state using the new potential.