Ab Initio Characterization of the Electrostatic Complexes Formed by H2 Molecule and Cr , Mn , Cu , and Zn Cations

Abstract

Equilibrium structures, dissociation energies, and rovibrational energy levels of the electrostatic complexes formed by molecular hydrogen and first-row S-state transition metal cations Cr+, Mn+, Cu+, and Zn+ are investigated ab initio. Extensive testing of the CCSD(T)-based approaches for equilibrium structures provides an optimal scheme for the potential energy surface calculations. These surfaces are calculated in two dimensions by keeping the H-H internuclear distance fixed at its equilibrium value in the complex. Subsequent variational calculations of the rovibrational energy levels permits direct comparison with data obtained from equilibrium thermochemical and spectroscopic measuremen..