Abstract

Abstract

The ground state and 23 other low-lying singlet and triplet electronic states of the strontium mono-sulfide molecule SrS, in the ^2s+1Λ^± representation, have been examined by ab initio calculations using the computational chemistry software MOLPRO and the graphical user interface GABEDIT. The potential energy curves, in terms of the internuclear distance R, resulted from the complete active space self-consistent field (CASSCF) and multi-reference doubly and singly configuration interaction (MRDSCI) with Davidson correction (+Q) calculations. The permanent dipole moments (μ) and the spectroscopic constants (T_e: the electronic energy with respect to the ground state, ω_e: the harmonic frequency, R_e: the equilibrium internuclear distance, B_e: the rotational constant, D_e: the equilibrium dissociation energy) have been investigated. The results of this work are in good agreement with the results available in literature. Moreover, for the first time, it was possible to study 20 new singlet and triplet electronic states of SrS molecule.

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