Gaussian Lobe Function Expansions of Hartree–Fock Solutions for the Second-Row Atoms

作者：James D. Petke, Jerry L. Whitten, Allan Douglas · 发表于：The Journal of Chemical Physics · 年份：1969 · DOI：10.1063/1.1671716 · 被引用次数：58 · 研究领域：Advanced Chemical Physics Studies、Spectroscopy and Quantum Chemical Studies、Advanced Physical and Chemical Molecular Interactions

Gaussian expansions of ground-state Hartree–Fock wavefunctions for the atoms sodium through argon are reported. The functions presented are designed primarily for use in molecular computations and consist only of functions of the form exp(− ar2); angular properties of real p orbitals are achieved by displacement of basis functions along coordinate axes. Variable exponents and coefficients are determined by maximization of the overlap of Gaussian orbitals with exponential Hartree–Fock expansions followed by self-consistent-field minimization of atomic energies.