Electronic transition moment with spin‐orbit coupling of the molecular ion KRb⁺

Abstract

By using the electronic wave functions obtained from an ab initio calculation, including the spin-orbit coupling, the electronic transition moments have been investigated for two bound states of symmetry ⍀ ϭ 1/2 and ⍀ ϭ 3/2 of the molecular ion KRb ϩ . Based on a canonical functions approach for the determination of the vibrational wave functions, the matrix elements have been calculated for the bound states considered for v ϭ 0, 10, 20 with vЈ-v ϭ 0, 1, 2, . . . ,6; by using the same canonical approach, the eigenvalues and abscissas of the corresponding turning points (r min and r max ) have been investigated for these states that obtained from a theoretical ab initio calculation up to v ϭ 105.

Theoretical calculation of the electronic structure of the molecule LiRb including the spin–orbit interaction

“…These advances have, in effect, provided an entirely new class of optical sources available for experimental investigations which is the Femtosecond lasers + cold atoms/molecules. This technique is used for studying cold collisions between Rb and Li atoms and formation of bound, vibration-cold Rb 2 Li 2 and Rb-Li dimers [27] Due to these results, the lack of the theoretical calculation on a certain number of alkali dimers, and because of its use particularly in the domain of quantum computer to create the qubite [28], we investigated recent theoretical calculation of these molecules and their ions [29][30][31][32][33][34][35]. Using an improvement on the ab initio pseudo-potential method [36][37][38][39][40][41][42], we present in this work a theoretical investigation of 57 low lying electronic states of the molecule LiRb taking into account the spin-orbit coupling.…”