The electronic structures of low-lying electronic states of diatomic lithium phosphorus cation

Abstract A comprehensive high-level computation has been conducted to examine the geometries, electronic structures and transition properties of an experimentally unknown species of LiP + . Computational results associated with the potential energy curves, spectroscopic constants and vibrational energy levels of thirteen Λ–S electronic states, as well as the corresponding twenty-four Ω states, are reported, accompanied by the relevant discussions. Comprehensive analyses are provided to offer insight into the physical and spectroscopic characteristics of the cation. A parallel calculation has also been performed for the neutral LiP, with the objective of verifying our computational accuracy. Comparisons of the associated parameters derived in this work with those reported in the literature indicate a mutually satisfactory agreement, which supports the reliability of the computation methodology employed.