Theoretical study with rovibrational and electronic transitionmoment calculation of the ion LiCs+

Abstract

For the molecular ion LiCs+ the potential energy are calculated for the 39 lowest molecular states of symmetries 2Σ+, 2Π, 2Δ, and Ω = 1/2, 3/2, 5/2. Using an ab initio method, the calculation is based on nonempirical pseudopotentials and parameterized [Formula: see text]-dependent polarization potentials. Gaussian basis sets are used for both atoms and spin-orbit effects are taken into account. The spectroscopic constants for 20 states are calculated by fitting the calculated energy values to a polynomial in terms of the internuclear distance r. Through the canonical functions approach, the eigenvalue Ev, the abscissas of the corresponding turning points (rmin and rmax), and the rotational constants Bv are calculated for up to 44 vibrational levels for four bound states. Using the same approach the dipole moment functions, the corresponding matrix elements, and the transition dipole moments are calculated for the bound states (1)2Σ+, (2)2Σ+, and (1)2Π. The comparison of the present results with those available in literature for the ground state shows a very good agreement. Extensive tables of energy values versus internuclear distance are displayed at the following address: http://lasim.univ-lyon1.fr/allouche/licsso.html.PACS Nos.: 31.15.Ar, 31.25.–v, 31.25.Nj