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  • 1
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    Spin projection of single-determinant wavefunctions (1974)
    In:  Other Sources
    Details
    Publication Date: 2011-08-16
    Description: The components of the one- and two-particle density matrices resulting from spin projection of a single-determinant wave function are rederived by the method of expansion in terms of the natural orbitals of charge density, and the results are found to diverge from those given by Harriman and Sando for the two-particle case. The theory is generalized to include molecules with unequal numbers of electrons and basis orbitals and is applied to a number of organic molecules and ions. The correctness and internal consistency of the results argue in favor of the modification described.
    Keywords: PHYSICS, ATOMIC, MOLECULAR, AND NUCLEAR
    Type: Journal of Chemical Physics; 61; Aug. 1
    Format: text
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    NASA TECHNICAL REPORTS
  • 2
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    Doublet electronic states of the benzyl radical. (1968)
    In:  Other Sources
    Details
    Publication Date: 2011-08-12
    Description: Doublet electronic states of benzyl radical, discussing configuration-interaction calculations and transition predictions
    Keywords: PHYSICS, ATOMIC, MOLECULAR, AND NUCLEAR
    Type: ; YAL SOCIETY (
    Format: text
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    NASA TECHNICAL REPORTS
  • 3
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    Spin contamination in unrestricted Hartree-Fock calculations. (1973)
    In:  Other Sources
    Details
    Publication Date: 2011-08-16
    Description: Several pi-electron doublets are treated by both the unrestricted Hartree-Fock method and the restricted approximation of Longuet-Higgins and Pople. For two of the molecules, which contain oxygen heteroatoms, serious spin contamination occurs in the UHF wavefunctions, and this negates the usefulness of the single annihilation procedure that is often used for spin-density calculations. The restricted approximation provides a convenient alternative, especially because configuration interaction is easily taken into account.
    Keywords: PHYSICS, ATOMIC, MOLECULAR, AND NUCLEAR
    Type: Journal of Chemical Physics; 59; Aug. 15
    Format: text
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    NASA TECHNICAL REPORTS
  • 4
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    Projected states of open shell molecules - The pi-electron states of the cyclopentadienyl cation. (1972)
    In:  Other Sources
    Details
    Publication Date: 2011-08-16
    Keywords: PHYSICS, ATOMIC, MOLECULAR, AND NUCLEAR
    Type: Journal of Chemical Physics; 57; Oct. 15
    Format: text
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    NASA TECHNICAL REPORTS
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