Spin-Orbit Electronic Structure of the ScBr Molecule

DOI: 10.4236/jmp.2011.210146   PDF   HTML     4,021 Downloads   7,241 Views   Citations


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.

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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.

Conflicts of Interest

The authors declare no conflicts of interest.


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