Potential-Energy Curve of the Lowest-Lying Triplet Sigma State of Lithium Hydride

作者：Howard S. Taylor · 发表于：The Journal of Chemical Physics · 年份：1963 · DOI：10.1063/1.1734204 · 被引用次数：12 · 研究领域：Advanced Chemical Physics Studies、Advanced Physical and Chemical Molecular Interactions、Spectroscopy and Quantum Chemical Studies

The potential-energy curve of the lowest-lying triplet sigma state of lithium hydride has been computed by a variational technique. Linear combinations of products of two-center molecular orbitals were used to approximate the wavefunction. All linear and nonlinear parameters are minimized and open-shell techniques are utilized. The triplet state is shown to be of a repulsive nature.