Multireference configuration interaction and quantum defect calculations on the Rydberg states of the BH molecule

Abstract

Configuration interaction calculations have been carried out on electronic states of BH and BH⁺. The calculated spectroscopic constants are in good agreement with experimental data, where available. Quantum defect functions have been calculated from the ab initio potential energy curves of 4s(¹Σ⁺), 4s(³Σ⁺), 4p(¹Σ⁺), 4p(³Σ⁺), 4p(¹Π), 3d(¹Π), 3d(¹Δ), 4d(³Δ), 4f(¹Π), 4f(¹Φ), 4f(¹Δ) and 4f(³Δ) Rydberg states of BH, which may be used to generate all the Rydberg states of each series up to the ionization limit. Calculated vibrational autoionization widths for the Rydberg states are smaller than 0.5 cm⁻¹.

Notes

†This paper is dedicated to Professor Mark S. Child.