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Spin-Orbit Electronic Structure of the ScBr Molecule
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Journal of Modern Physics·Volume 02 (2011)·Pages 1172–1177·Published 20 October 2011·DOI10.4236/jmp.2011.210146
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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<sup>(±)</sup> 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<sup>(±)</sup> for the first time.
KeywordsScBr Moleculeab Initio CalculationSpin-Orbit CalculationPotential Energy CurvesSpectroscopic Constants
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