Title: Matrix elements for spin-orbit couplings in KRb
Authors: P. Jasik, D. Kฤdziera , J.E. Sienkiewicz
DOI: 10.1016/j.adt.2024.101698
Date: 2024-10-26
Working Group: WG3
Grant Period: 2
Grant Period Goal (number): 1
Covered deliverables from the MoU (number): 1.1.1
Countries involved: Poland
Number of female/young/ITC coauthors: 0
Is the publication open access?: Yes
Is the publication co-lead by a YRI?: No
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 ๐ด+, ๐ฑ, and ๐ฅ 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 ๐ฟ๐๐, ๐ฟ๐๐, and ๐ฟ๐๐ 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.
