<i>Ab Initio</i> Calculation of the Electronic States of ScTe Molecule below 19,500 cm^-1

Abstract

The potential energy curves (PECs) of the16 lowest electronic states in the representation 2s+1 Λ (+/-) of the molecule ScTe have been investigated via ab initio CASSCF and MRCI (single and double excitations with Davidson correction) calculations. The permanent dipole moment curves (PDMCs) and the spectroscopic constants such as vibrational harmonic frequency ω e , the internuclear distance at equilibrium R e , the rotational constant B e , and the electronic transition energy T e with respect to the ground state have been calculated for the different bound investigated 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, 15 electronic states of the ScTe molecule are not yet investigated either experimentally or theoretically, they are investigated in the present work for the first time.