Self-Consistent Molecular Orbital Methods. IV. Use of Gaussian Expansions of Slater-Type Orbitals. Extension to Second-Row Molecules

  • W. J. Hehre
    Department of Chemistry, Carnegie–Mellon University, Pittsburgh, Pennsylvania 15213
  • R. Ditchfield
    Department of Chemistry, Carnegie–Mellon University, Pittsburgh, Pennsylvania 15213
  • R. F. Stewart
    Department of Chemistry, Carnegie–Mellon University, Pittsburgh, Pennsylvania 15213
  • J. A. Pople
    Department of Chemistry, Carnegie–Mellon University, Pittsburgh, Pennsylvania 15213

抄録

<jats:p>Least-squares representations of the 3s and 3p Slater-type atomic orbitals by a small number of Gaussian functions are presented. The use of these Gaussian representations in self-consistent molecular orbital calculations extends our previous study to molecules containing second row elements. Calculated atomization energies, electric dipole moments, and atomic charges are shown to rapidly converge (with increasing number of Gaussians) to their Slater limits. Results of valence shell optimization studies on a series of second-row compounds are nearly independent of the level of the Gaussian approximation, and they allow a set of standard molecular ξ exponents to be proposed.</jats:p>

収録刊行物

被引用文献 (13)*注記

もっと見る

詳細情報

問題の指摘

ページトップへ