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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 2S+1...
CAS-SCF/MRCI calculations have been performed for 15 molecular states in the representation 2S+1 Λ (+/−) (neglecting spin–orbit effects) for the molecule YI. The corresponding 33 molecular states in the representation Ω (+/−) (including spin–orbit effects) have been calculated using a semi-empirical spin–orbit pseudopotential built up for yttrium. Calculated potential energy...
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