Spectroscopic properties and radiative lifetimes of SiTe: A high-level multireference configuration interaction investigation

Abstract

The 18 Λ—S states correlated to the lowest dissociation limit of SiTe were calculated by using a high-level multireference configuration interaction (MRCI) method, including scalar relativistic and spin—orbit coupling effects. Based on the calculated potential energy curves, the spectroscopic constants of bound states were determined, which are well consistent with previous experimental results. The spin—orbit matrix elements between the Λ—S states were computed, which lead to an in-depth understanding of perturbations on the electronic state a3Π Finally, the transition dipole moments of allowed transitions A1Π—X1Σ+, E1Σ+—X1Σ+, a3Π—d3Δ, a3Π—a′3Σ+, a3Π—e3Σ—, and the radiative lifetimes of A1Π, E1Σ+, and a3Π were evaluated.