HARTREE-FOCK ENERGY CURVES FOR BrH+ (X 2Π), KrH+ (X 1∑+), AND RbH+ (X 2∑+):1. PRELIMINARY CALCULATIONS

摘要

Restricted Hartree-Fock calculations for the ground electronic states of BrH+, KrH+, and RbH+ have been carried out using carefully selected "nominal" atomic basis sets for the heavy atoms, supplemented with an additional orbital designed to allow for a better description of atomic distortion at intermediate internuclear separations. A flexible four-function basis set was used on the hydrogen atom. Molecular optimization was carried out for the heavy-atom "distortion" orbital and also for the hydrogen 2p orbital. The interatomic potentials obtained for the X2 II state of BrH+ and the X1 Σ+ state of KrH+ show strong molecular binding (i.e., 3-4 eV) relative to the neutral heavy atoms plus a proton. The RbH+ X 2Σ+ calculations give a repulsive interatomic potential with dissociation to Rb+ and a neutral hydrogen atom.