Matrix elements for spin-orbit couplings in KRb

Abstract

In response to the need to investigate and create a reliable dataset of spin-orbit coupling matrix elements, we have extended our recent work in which we presented results for the potential energy curves and permanent and transition dipole moments in KRb. This paper presents 190 allowed spin-orbit couplings between 30 singlet and triplet Σ+, Π, and Δ electronic states of the KRb molecule. These results are crucial for accurately interpreting spectroscopic data, especially for the deperturbation analysis challenges. 23 tables and 21 graphs present the LSX, LSY, and LSZ components of reported spin-orbit couplings. Using the MOLPRO code, we performed MRCI calculations using the large-core pseudopotentials and core polarization potentials with reoptimized cutoff parameters. The spin-orbit parameters of the potassium pseudopotential were deduced and optimized from scratch. The Gaussian basis sets used in our calculations were appropriately selected, augmented, and optimized. We compare some of our data with available theoretical and experimental results.