2014
DOI: 10.7498/aps.63.123102
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Spectroscopic properties of BCl (X1Σ+, a3Π, A1Π) molecule

Abstract: The X1Σ+, a3Π and A1Π states of BCl molecule are studied using the highly accurate valence internally contracted multireference configuration interaction approach including the Davidson modification. The Dunning's correlation-consistent basis sets, aug-cc-pV6Z and aug-cc-pV5Z, are used in the study. To obtain more reliable results, the potential energy curves (PECs) of three electronic states are extrapolated to the complete basis set limit by the two-point total-energy extrapolation scheme. The effects of the… Show more

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