Self‐Consistent Procedures for Generalized Valence Bond Wavefunctions. Applications H3, BH, H2O, C2H6, and O2
作者： W. J. Hunt , P. J. Hay , W. A. Goddard
DOI: 10.1063/1.1678308
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摘要: … where SOGI calculations have shown4a that the spin coupling changes from having a singlet-coupled electron pair on the H2 for the reactants to a singlet-coupled electron pair on the …
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S. L. Belousov, Quantum Theory of Molecules and Solids ,(1951)
Henry F. Schaefer, Electron Correlation in the Lowest 1Σ+ State of Beryllium Oxide The Journal of Chemical Physics. ,vol. 55, pp. 176- 181 ,(1971) , 10.1063/1.1675505
J. W. T. Spinks, Gerhard Herzberg, Spectra of diatomic molecules Van Nostrand Reinhold. ,(1950)
Stephen V. O'Neil, Henry F. Schaefer, Charles F. Bender, C2υ Potential Energy Surfaces for Seven Low‐Lying States of CH2 The Journal of Chemical Physics. ,vol. 55, pp. 162- 169 ,(1971) , 10.1063/1.1675503
Mel Levy, Walter J. Stevens, Harrison Shull, Stanley Hagstrom, Transferability of Strongly Orthogonal Geminals between H2O and H2O2 The Journal of Chemical Physics. ,vol. 52, pp. 5483- 5485 ,(1970) , 10.1063/1.1672801
James Miller, R. H. Friedman, R. P. Hurst, F. A. Matsen, Electronic Energy of LiH and BeH The Journal of Chemical Physics. ,vol. 27, pp. 1385- 1387 ,(1957) , 10.1063/1.1744011
William J. Hunt, William A. Goddard, Thom H. Dunning, The incorporation of quadratic convergence into open-shell self-consistent field equations Chemical Physics Letters. ,vol. 6, pp. 147- 151 ,(1970) , 10.1016/0009-2614(70)80202-0
Harrison Shull, Natural Spin Orbital Analysis of Hydrogen Molecule Wave Functions The Journal of Chemical Physics. ,vol. 30, pp. 1405- 1413 ,(1959) , 10.1063/1.1730212
S. Trajmar, W. Williams, A. Kuppermann, Angular Dependence of Electron Impact Excitation Cross Sections of O2 Journal of Chemical Physics. ,vol. 56, pp. 3759- 3765 ,(1972) , 10.1063/1.1677774
Vincent A. Nicely, James F. Harrison, Geminal Product Wavefunctions: A General Formalism The Journal of Chemical Physics. ,vol. 54, pp. 4363- 4368 ,(1971) , 10.1063/1.1674685