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  • 1
    Electronic Resource
    Electronic Resource
    A comparison of one-electron properties calculated from Gaussian SCF and CI wavefunctions (1971)
    Springer
    Theoretical chemistry accounts 22 (1971), S. 1-10 
    Details
    ISSN: 1432-2234
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Zusammenfassung Einfach- und Mehrfachdeterminanten-LCAO-MO-SCF-Funktionen für NH3 und CH 3 − wurden zur Berechnung von Einelektroneneigenschaften herangezogen. Die Übereinstimmung ist in beiden Fällen bei NH3 gut, man darf daher für CH 3 − dasselbe erwarten.
    Notes: Abstract Ground state LCAO-MO-SCF single- and multiconfiguration wavefunctions of NH3 and CH 3 − , constructed from a large contracted Gaussian basis set, have been analyzed in terms of one-electron expectation values. Both sets of values agree fairly well with the experimental data in the case of NH3. It is expected therefore that the results obtained for CH 3 − are also reliable.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00527229
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Gaussian wave functions for CH3 and NH3+ (1972)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 6 (1972), S. 401-406 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ground state single determinant LCAO-MO-SCF wave functions, using a large contracted Gaussian basis set (6s, 2p, 1d/3s, 1p), have been computed for the 9 electron molecular systems of CH3 and NH3+. The minimum energies obtained using Roothaan's open shell SCF procedure for the planar equilibrium geometries were -39.5703 Hartree for CH3 and -55.8945 Hartree for NH3+. Additional properties such as electron populations and multiple moments were calculated from the planar wave functions.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560060302
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    Paper (German National Licenses)
    Fulltext
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