Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules
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- R. Ditchfield
- Department of Chemistry, Carnegie–Mellon University, Pittsburgh, Pennsylvania 15213
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- W. J. Hehre
- Department of Chemistry, Carnegie–Mellon University, Pittsburgh, Pennsylvania 15213
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- J. A. Pople
- Department of Chemistry, Carnegie–Mellon University, Pittsburgh, Pennsylvania 15213
書誌事項
- 公開日
- 1971-01-15
- DOI
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- 10.1063/1.1674902
- 公開者
- AIP Publishing
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説明
<jats:p>An extended basis set of atomic functions expressed as fixed linear combinations of Gaussian functions is presented for hydrogen and the first-row atoms carbon to fluorine. In this set, described as 4–31 G, each inner shell is represented by a single basis function taken as a sum of four Gaussians and each valence orbital is split into inner and outer parts described by three and one Gaussian function, respectively. The expansion coefficients and Gaussian exponents are determined by minimizing the total calculated energy of the atomic ground state. This basis set is then used in single-determinant molecular-orbital studies of a group of small polyatomic molecules. Optimization of valence-shell scaling factors shows that considerable rescaling of atomic functions occurs in molecules, the largest effects being observed for hydrogen and carbon. However, the range of optimum scale factors for each atom is small enough to allow the selection of a standard molecular set. The use of this standard basis gives theoretical equilibrium geometries in reasonable agreement with experiment.</jats:p>
収録刊行物
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- The Journal of Chemical Physics
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The Journal of Chemical Physics 54 (2), 724-728, 1971-01-15
AIP Publishing
