Potential energy curves, transition and permanent dipole moments of KRb

Abstract

We present extensive calculations of 48 adiabatic potential energy curves of the KRb molecule. Efforts have been focused on preparing the appropriate basis sets. Compared to previous approaches, the set of new potential energy curves is extended to higher excitations, including the single-excited K(4s2S)+Rb(5d2D) and double-excited K(4p2P)+Rb(5p2P) atomic limits. Larger distances between nuclei are also taken into account. New features of potential energy curves have been found. The present spectroscopic parameters are compared with the available experimental data and other theoretical results, among which parameters of 15 high-laying excited electronic states are provided for the first time. We also present the values of the transition and permanent dipole moment functions and discuss their features. The aims of the study are to provide high-quality data for the KRb molecule, which may be useful in the physics of low temperatures and alternatively the analysis and assignment of molecular spectra.