The electronic spectrum of selenium sulfide—a theoretical study

Abstract

Eight electronic states of the SeS molecule have been investigated using high level ab initio quantum chemical methods of multi-reference configuration interaction and coupled cluster type. Employing generally contracted basis sets of the atomic natural orbital type and including a scalar relativistic correction based on the Douglas–Kroll–Hess scheme, it has been possible to calculate reliable potential curves, which have been used for the examination of various spectroscopic constants. The computationally predicted results are compared with experimental values and show good agreement, especially for the X³Σ⁻ ground state and low lying excited states.