Theoretical Study of the Electronic Structure of the KRb Molecule

Abstract

Upon request of experimentalists now engaged in high-resolution spectroscopic investigations of the molecule KRb, we have determined the potential energy of electronic states 2S+1Λ(+) correlating up to the limit K(5p) + Rb(5s) and of electronic states Ω(+/−) correlating up to the limit K(4s) + Rb(4d2D3/2) in a large range of internuclear distance R. For the five states so far observed, the agreement between calculated and experimental molecular constants is good with ΔRe < 0.08 Å, Δωe < 6 cm−1, and ΔTe < 140 cm−1. Extensive numerical data for energies versus R have been listed in a data base available at http://www.idealibrary.com.