Theoretical Calculation of the Low-Lying Electronic States of the Molecule ScSe

Abstract

Theoretical investigation of the lowest electronic states of ScSe molecule, in the representation 2s+1 Λ (+/-) , has been performed via CASSCF and MRCI + Q (single and double excitations with Davidson correction) calculations. The calculated potential energy curves (PECs), permanent dipole moment curves (PDMCs), and spectroscopic constants are reported for the 14 lowest electronic states. The comparison of the present results with the rare available theoretical data in literature shows an overall good agreement. To the best of our knowledge, 13 electronic states of the ScSe molecule are not yet investigated either experimentally or theoretically; they are investigated in the present work for the first time.