Xie Rui-Hua, Gong Jiangbin
Institute for Quantum Studies and Department of Physics, Texas A&M University, College Station, 77843, USA.
Phys Rev Lett. 2005 Dec 31;95(26):263202. doi: 10.1103/PhysRevLett.95.263202. Epub 2005 Dec 22.
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, and BaHe), metastable molecular dications (e.g., BeH(++), AlH(++), Mg(2)(++), and LiBa(++)), and molecular trications (e.g., YHe(+++) and ScHe(+++)).
基于氢分子离子（H₂⁺）的最简分子轨道理论，提出了一种三参数模型势函数，用于描述在相当宽的核间距范围内具有闭壳层和/或S型价壳层成分的基态双原子体系。已经研究了200多种弱束缚和强束缚双原子分子，包括中性和单电荷双原子分子（如H₂、Li₂、LiH、Cd₂、Na₂⁺和RbH⁻）、长程束缚双原子分子（如NaAr、CdNe、He₂、CaHe、SrHe和BaHe）、亚稳分子双正离子（如BeH⁺⁺、AlH⁺⁺、Mg₂⁺⁺和LiBa⁺⁺）以及分子三正离子（如YHe⁺⁺⁺和ScHe⁺⁺⁺）。
