Accurate theoretical modeling of NaCl

Abstract

This paper describes an accurate study ofthe electronic interaction energies of NaCl, from computations with extensive basis set optimizations for the molecule, at the configuration interaction (CI) level. In the analysis of the resultant potential energy surface for predictions of gas-phase spectroscopic properties, the properties demonstrate the accuracy of the present two-body interaction energies and indicate that, unlike the predecessors, they are sufficiently accurate to be combined with future three-body and four-body potential calculations for study of microscopic many-body effects, widely known to be present in the condensed phases of NaCl. © 1986 American Institute of Physics.