Excited states of CH⁺: Potential curves and transition moments

Abstract

Wave functions and potential curves for the ground X 1Σ + state and eight excited states of 1Σ+ and 1Π symmetry of CH+ have been obtained using ab initio configuration interaction (CI) methods. In order to take proper account of valence-Rydberg mixing, Rydberg functions were included in the basis set. The orbitals used in the set of reference configurations for the CI wave functions included both valence and Rydberg orbitals, determined from a multiconfiguration self-consistent field and a natural orbital calculation, respectively. Transition moments between the ground electronic state and the 2 1Σ+, 3 1Σ+, A 1Π, and 2 1Π states have been computed, and the importance of these states in photodissociation of CH+ is discussed. © 1980 American Institute of Physics.