Ab initio and long-range studies of the electronic transition dipole moments among the low-lying states of Rb2 and Cs2 molecules
作者： Elena A. Pazyuk , Elena I. Revina , Andrey V. Stolyarov
DOI: 10.1016/J.JQSRT.2016.01.004
关键词: Configuration interaction 、 Dipole 、 Physics 、 Rubidium 、 Molecular electronic transition 、 Ab initio 、 Atomic physics 、 Wave function 、 Ab initio quantum chemistry methods 、 Valence electron
摘要: Abstract The spin allowed electronic transition dipole moments (ETDM) of rubidium and cesium dimers are calculated among the states converging to lowest three dissociation limits. ETDM functions evaluated for a wide range internuclear distances R in basis spin-averaged wavefunctions corresponding pure Hund׳s coupling case (a) by using small (including 8 subvalence +1 valence electrons) effective core pseudopotentials (ECP). dynamic correlation is accounted large scale multi-reference configuration interaction (MR-CI) method applied only two electrons. core-polarization potentials (CPP) implemented implicitly take residual core–valence effect into account. reliability present EDTM discussed through comparison with preceding ab initio calculations their long perturbation theory counterparts. achieved accuracy us quantitatively support asymptotic behavior predicted Marinescu Dalgarno (1995 [4] ). R-range could be useful optimize stimulated Raman processes employed ultracold molecule production.
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