Abstract
A theoretical investigation of the lowest molecular states of YF 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 yttrium while they have been neglected for fluorine. Potential energy curves for 20 electronic states in the representation 2 S + 1 Λ (±) (neglecting spin–orbit effects) and 41 electronic states in the representation Ω (±) (including spin–orbit effects) have been determined along with some corresponding spectroscopic constants. Comparison of the present results with available experimental one show an overall satisfying agreement. New results are produced for 7 states 2 S + 1 Λ (±) and their SO components, not yet observed.
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