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  • 1
    Digitale Medien
    Digitale Medien
    SCF MO INDO calculation of g-tensors of some σ-type radicals (1971)
    Springer
    Theoretical chemistry accounts 22 (1971), S. 224-228 
    Details
    ISSN: 1432-2234
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract The Longuet-Higgins and Pople type SCF MO theory was applied to the all-valence-electron systems of several σ-type radicals and their g-tensors were theoretically calculated with the Stone's equation. Principal values or diagonalyzed g-tensors were obtained and compared with experimental values in ESR spectra.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00537630
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  • 2
    Digitale Medien
    Digitale Medien
    SCF MO INDO calculation of anisotropie hyperfine coupling tensors for σ-type radicals (1972)
    Springer
    Theoretical chemistry accounts 24 (1972), S. 393-395 
    Details
    ISSN: 1432-2234
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract The anisotropic hyperfine coupling tensors for some σ-type radicals (HCO, FCO, NO2, CO 2 − , CN, phenyl, vinyl) were calculated. The calculation was performed with an all-valence-electron approximate open-shell MO method using the INDO approximation and with the dipolar integrals evaluated over Slater-type AO's. The diagonalyzed tensors were in reasonable agreement with the available data of experiment.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01007556
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  • 3
    Digitale Medien
    Digitale Medien
    Operator formalism for forming ket vectors under some constraints (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 969-973 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Reformulation, generalization, and application of Löwdin's symmetric orthonormalization, of orthogonalization of two sets of vectors, and of McWeeny's variational method of a density matrix, etc., by means of an operator for forming ket vectors on which are imposed some conditions, are presented.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560090604
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  • 4
    Digitale Medien
    Digitale Medien
    Maximum and minimum overlap, localized, and hybrid orbitals for atoms and molecules by means of orthonormality-constrained variation (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 13 (1978), S. 199-206 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: It is shown that application of the orthonormality-constrained variation method to the absolute squares of three kinds of overlap integrals leads to eigenvalue equations and of which the eigenvectors belonging to maximum (minimum) eigenvalues are the maximum (minimum) overlap, localized, and hybrid orbitals. In the eigenvalue equations, coupling operators similar to those used in SCF theory are found to occur. Connection of the maximum orbitals to a many-shell model, a simple MO theory, and Löwdin's orthonormalization is also discussed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560130205
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  • 5
    Digitale Medien
    Digitale Medien
    Metric-constrained variation method for atoms and molecules (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 14 (1978), S. 313-318 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A new method is presented for the variational calculation of a set of vectors under the condition that the metric of the vectors remains unchanged through the process of variation. Application of this method to typical measures (energy, overlap, distance, etc.) in quantum chemistry gives rise to new variational equations, for which the solution yields the Löwdin symmetric orthonormalization, the Kashiwagi-Sasaki generalization, the symmetric deorthogonalization, and the Adams localization, etc.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560140309
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