Electronic Structure and Rovibrational Calculation of the Low-Lying States of the Molecule LiYb


Ab initio techniques have been applied to investigate the electronic structure of the LiYb molecule. The potential energy curves have been computed in the Born-Oppenheimer approximation for the ground and twenty-nine low-lying doublet and quartet excited electronic states. Complete active space self-consistent field, multi-reference configuration interaction and Rayleigh Schrödinger perturbation theory to second order calculations have been utilized to investigate these states. The spectroscopic constants 􀮩e, Re, Be ... and the static dipole moment 𝛍 have been investigated by using the two different techniques of calculation with five different types of basis. The eigenvalues Ev, the rotational constant Bv, the centrifugal distortion constant Dv, and the abscissas of the turning points Rmin and Rmax have been calculated by using the canonical functions approach. The comparison between the values of the present work, calculated by different techniques, and those available in the literature for several electronic states shows a very good agreement. Twenty-one new electronic states have been studied here for the first time.


El Korek M.A.


Tohme S.N., Awad R.

Journal/Conference Information

Chemical Physics,