ИСТИНА

Bothspinallowedtransitiondipolemoments(TDM)andspin-orbitcoupling(SOC)matrixelementsarecalculated using ab initio methods for a wide range of internuclear distances, R, for the electronic states converging to the lowest three dissociation limits of LiRb and KRb molecules. TDM and SOC functions are evaluated in the basis of the spin-averaged wavefunctions corresponding to pure Hund’s coupling case (a) by means of effective core pseudopotentials (ECP). The electronic correlation is accounted for by applying the multi-reference configuration interaction(MR-CI)methodtoonlytwovalenceelectrons. Core-polarizationpotentials(CPP)areusedtotakethe core–valence effect into account. The achieved accuracy allowed us to quantitatively demonstrate that the domonant asymptotic behavior of the TDM and SOC functions is 1/R3 and 1/R6, respectively. Furthermore, the asymptotic behavior of the resulting ab initioTDMfunctionsisveryclosetotheiranalyticalcounterpartsobtainedwithintheframeworkofthelongrange perturbation theory (LRPT) by Chu and Dalgarno [1]. The present correct long range TDM and SOC functions, together with the relevant potential energy curves [2,3], could be applied to the comprehensive coupled-channel (CC) treatment of the competitive radiative and predissociative dynamics of the mutually perturbed molecular states located in the vicinity of dissociation thresholds. The work was partly supported by the RFBR grant N 16-03-00529-a. References [1] X. Chu and A. Dalgarno, Phys. Rev. A,66, 024701 (2002). [2] S. Rousseau, A.R. Allouche and M. Aubert-Frecon, J. Mol. Spectrosc. 203, 235 (2000). [3] M. Korek, A. R. Allouche, M. Kobeissi, A. Chaalan, M. Dagher, K. Fakherddin, M. Aubert-Fr´econ, Chem. Phys. 256, 1 (2000)