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  • Articles  (2)
  • Computational Chemistry and Molecular Modeling  (1)
  • Quantum mechanics  (1)
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  • Articles  (2)
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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 64 (1997), S. 679-687 
    ISSN: 0020-7608
    Keywords: Quantum mechanics ; chemistry ; molecules ; Einstein-Podolsky-Rosen correlations ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: “Quantum mechanics is the first mathematically formulated scientific theory where in a nontrivial way the whole is more than the combination of its parts” (H. Primas, 1982). Nowadays most chemical observations and phenomena are understood on the basis of the molecular point of view. The three-dimensional molecules chemists speak about are micro-entities that as such are subject to a theoretical description in terms of quantum mechanics. Therefore one would expect that also in the molecular domain holistic effects appear which are caused by the well-known Einstein-Podolsky-Rosen (EPR) correlations. In the present study we demonstrate that - the unrestricted validity of quantum mechanics presupposed - such correlation phenomena play an important role in the description of a dissociation reaction A2⇒2A, where an intrinsic (structure establishing) degree of freedom fades into a mere translation of the fragments. Finally we will address the question, why in general EPR correlations are observed quite rarely in the domain of molecules - despite their fundamental importance for the notion of molecule itself.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64: 679-687, 1997
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 350-357 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A new method for the solution of the vibronic Schrödinger equation is presented. The proposed approach allows the preservation of the concept of potential surfaces under inclusion of nuclear motion. The dynamical interaction of electrons and nuclei is partially included in the equation determining the potential surfaces. The corresponding electronic wave functions can be used as a basis for a generalized representation. Since the variation principle is involved for the determination of the potential surfaces, the proposed representation may be considered as a generalization of the adiabatic one. As a consequence the vibrational wave equation and the calculation of radiationless transition probabilities is simplified.
    Type of Medium: Electronic Resource
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