TITLE:
Theoretical Calculation of the Low-Lying Electronic States of the Molecule BaS
AUTHORS:
Sally Shawa, Mahmoud Korek, Ghassan Younes, Nayla El-Kork
KEYWORDS:
Ab Initio Calculation, Electronic Structure, Spectroscopic Constants, Potential Energy Curves, Dipole Moments, Vibration-Rotation Calculation
JOURNAL NAME:
Journal of Modern Physics,
Vol.6 No.5,
April
16,
2015
ABSTRACT: Complete Active
Space Self Consistent Field (CASSCF) with Multireference Configuration Interaction
(MRCI) and Rayleigh-Schrodinger Perturbation Theory (RSPT2-RS2) methods have been
used to investigate the potential energy curves for the 12 low-lying singlet and
triplet electronic states in the representation 2s+1Λ(+/-) of
the molecule BaS with Davidson corrections. The harmonic frequency we, the internuclear
distance Re, the electronic energy with respect to the ground state Te,
the rotational constants Be and the permanent dipole moment have been
calculated for these electronic states. The eigenvalues Ev, the rotational
constants Bv, the centrifugal distortion constant Dv and the
abscissas of the turning points Rmin and Rmax have been investigated
using the canonical functions approach. Nine new electronic states have been investigated
here for the first time. The comparison between the values of the present work and
those available in the literature for several electronic states shows a good agreement.