Simple Three-Parameter Model Potential for Diatomic Systems: From Weakly and Strongly Bound Molecules to Metastable Molecular Ions

Rui-Hua Xie, Jiangbin Gong
2005 Physical Review Letters  
Based on a simplest molecular orbital theory of H_2^+, a three-parameter model potential function is proposed to describe ground-state diatomic systems with closed-shell and/or S-type valence-shell constituents over a significantly wide range of internuclear distances. More than 200 weakly and strongly bound diatomics have been studied, including neutral and singly-charged diatomics (e.g., H_2, Li_2, LiH, Cd_2, Na_2^+, and RbH^-), long-range bound diatomics (e.g., NaAr, CdNe, He_2, CaHe, SrHe,
more » ... He_2, CaHe, SrHe, and BaHe), metastable molecular dications (e.g., BeH^++, AlH^++, Mg_2^++, and LiBa^++), and molecular trications (e.g., YHe^+++ and ScHe^+++).
doi:10.1103/physrevlett.95.263202 pmid:16486350 fatcat:pxvpbixwgfgrpfilisgtlhbzry