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  • 1
    Electronic Resource
    Electronic Resource
    Symmetric orthogonalisation in momentum space: A numerical study (1993)
    Springer
    Theoretical chemistry accounts 84 (1993), S. 475-487 
    Details
    ISSN: 1432-2234
    Keywords: Symmetric orthogonalisation ; Momentum space
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Symmetric orthogonalisation is favourable to perform in momentum space, as this article will show. We have used a model of a body centered cubic lattice with 1s- and 2s-Slater orbitals centered at each atom site. Computer programs have been written to calculate the eigenvalues of the overlap matrix which play an important role in constructing symmetrically orthogonalised wavefunctions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01126611
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  • 2
    Electronic Resource
    Electronic Resource
    End (electron nuclear dynamics) with the hydrogen molecule used as a model problem (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 50 (1994), S. 333-351 
    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: The method of electron nuclear dynamics (END) developed by Öhrn and Deumens has been applied to the coupling of electronic structure and vibrational motion in the hydrogen molecule with the aim of elucidating and illustrating the characteristic features of this method. © 1994 John Wiley & Sons, Inc.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560500503
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