Counterpoisehyphen;corrected SCF and Gordonndash;Kim electron gas interaction potentials for NH3hyphen;He

摘要

An SCF interaction potential surface has been calculated for the NH3ndash;He system, using the rsquo;rsquo;functional counterpoisersquo;rsquo; or rsquo;rsquo;ghost orbitalrsquo;rsquo; method, to minimize superposition error. The resulting corrected SCF surface is in good agreement with near Hartreendash;Fock limit interaction energies. For comparison, electron gas surfaces for the system were computed with and without the Rae selfhyphen;exchange correction, using both of the basis sets employed in the SCF calculations. The electron gas surface with inclusion of the Rae correction is in qualitative agreement with the SCF surface. The agreement deteriorates as the intermolecular separationRincreases. Also, asRincreases, the electron gas interaction energies become quite dependent on the basis set used to describe the molecular charge density.