The inclusion of d-type Gaussian functions in the analytic method for the calculation of electrostatic molecular potentials. Interaction of a proton or a positive muon with carbon monoxide

Abstract

The analytic method for the calculation of electrostatic molecular potentials is extended to allow for the inclusion of d-type Gaussian functions in the molecular basis set. The method is illustrated with the isopotential maps for the species CO, HCO⁺ and HOC⁺ and the sensitivity of such maps to the choice of basis set is highlighted.

The family of ions and radicals of the type HXY (X, Y = C, O, N) is discussed with particular regard to the effect of isotopic substitution of protium by muonium. Vibrational frequencies are calculated to provide a measure of the extent of the large-amplitude vibrations anticipated in the muonic species.