Configuration Interaction in the Lithium Hydride Molecule. I. A Determinantal AO Approach

作者：A. M. Karo, A. Randall Olson · 发表于：The Journal of Chemical Physics · 年份：1959 · DOI：10.1063/1.1730163 · 被引用次数：48 · 研究领域：Advanced Chemical Physics Studies、Molecular Spectroscopy and Structure、Atomic and Molecular Physics

Numerical Hartree-Fock lithium orbitals and a 1s exponential hydrogen orbital have been used as basis functions for determining eigenfunctions for the LiH molecule. The calculations were carried out for both the ground electronic state and the first excited electronic state at nine internuclear distances. A configuration interaction treatment was superimposed on the valence-bond, ground-state calculation. Determinantal functions were constructed for the states of the system, the Hamiltonian matrix calculated between these states, and the corresponding secular determinant solved for the eigenvalues and corresponding eigenvectors. The total molecular energy, binding energy, and dipole moment were determined as functions of the internuclear distance. Where possible, comparison is made with experiment and with other theoretical work.