Structural, Spectroscopic and Vibrational Properties for Low-Lying Electronic States of LiCl

Abstract

A multireference configuration interaction (MRCI) study has been carried out on the LiCl molecule. The potential energy has been calculated over a wide range of internuclear separation for the 21 low-lying electronic states of the LiCl molecule dissociating into Li (2S, 2P, 3S)+Cl (2P). The (4)1Σ+, (3)1Π, 1–33Σ+, 1–33Π, 1,3Δ, 1,3Σ−, (5)1Σ+, (4)3Σ+, (4)1Π, (4)3Π excited states are studied for the first time in theory. Molecular spectroscopic constants (Re,De, ωe, ωeχe, Be and αe) have been derived for the 9 bound states (X1Σ+, (3)1Σ+, (2)3Σ+, 1,3Δ, 1,3Σ−, (4)1Π, (4)3Π) with a regular shape, and the spectroscopic constants of ground states X1Σ+ are in good agreement with available experimental and theoretical values. The relative differences between experimental values and our values for Re, De,ωe, ωeχe, Be and αe are 1.02%, 0.60%, 1.72%, 9.46%, 2.0%, and 0.75%, respectively. Moreover, vibrational levels of 9 bound states, which have not been investigated experimentally, are computed.