TITLE:
Spin-Orbit Electronic Structure of the ScBr Molecule
AUTHORS:
Alaa Hamdan, Mahmoud Korek
KEYWORDS:
ScBr Molecule, ab Initio Calculation, Spin-Orbit Calculation, Potential Energy Curves, Spectroscopic Constants
JOURNAL NAME:
Journal of Modern Physics,
Vol.2 No.10,
October
27,
2011
ABSTRACT: A theoretical investigation of the spin-orbit electronic states of the molecule ScBr has been performed via CASSCF and MRCI (single and double excitations with Davidson correction) calculations. Spin-orbit effects have been introduced through semi-empirical spin orbit pseudo-potential for scandium while they have been neglected for bromine. Potential energy curves for 42 electronic states in the representation Ω(±) have been determined along with the corresponding spectroscopic constants. The comparison of the present results with those available in the literature shows a good agreement. New results have been investigated in present work for 30 electronic states in the representation Ω(±) for the first time.