Author(s)

Alaa Hamdan, Mahmoud Korek

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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.

ScBr Molecule, ab Initio Calculation, Spin-Orbit Calculation, Potential Energy Curves, Spectroscopic Constants

A. Hamdan and M. Korek, "Spin-Orbit Electronic Structure of the ScBr Molecule," Journal of Modern Physics, Vol. 2 No. 10, 2011, pp. 1172-1177. doi: 10.4236/jmp.2011.210146.