Ab initio effective core potentials including relativistic effects. II. Potential energy curves for Xe2, Xe+2, and Xe*2

摘要: Potential energy curves for the ground 1Σ+g state of Xe2, first four states Xe+2 ions, and eight Xe*2 excimer corresponding to addition a 6sσg Rydberg electron these ion cores have been computed using averaged relativistic effective core potentials (AREP) self‐consistent field approximation valence electrons. The calculations were carried out LS‐coupling scheme with effects spin–orbit coupling included in resulting potential an empirical procedure. A comparison nonrelativistic EP’s subsequent molecular indicates that arising from mass–velocity Darwin terms are not important properties Xe2 molecules. Spectroscopic constants good agreement all CI suggesting values excimers should be reliable. lifetime Ou+ Xe2* is 5.6 nsec whi...