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  • 1
    Electronic Resource
    Electronic Resource
    On the adequacy of the molecular-orbital picture for describing ionization processes (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 14 (1978), S. 593-601 
    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: General arguments concerning the adequacy of the molecular-orbital (MO) ionization picture are given. Whereas the MO ionization picture is found to be valid for both outer valence and core electrons, it may completely break down in the inner valence region. The general considerations are supported by many-body calculations on methane, acetylene, hydrogen cyanide, and dinitrogen tetroxide. It is demonstrated that the breakdown of the MO ionization picture is a common phenomenon.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560140506
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    On molecules and ions in strong magnetic fields (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 371-385 
    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: Some of the fundamental theoretical concepts for molecules in homogeneous strong magnetic fields are discussed. First, we perform the pseudoseparation of the center of mass motion for neutral as well as charged systems. The resulting Hamiltonian allows us to investigate the problem of the Born-Oppenheimer adiabatic separation of electronic and nuclear motion in the presence of a magnetic field. In particular, we study the most important differences to the field-free case. Finally we discuss the symmetry groups for molecules in a magnetic field and investigate the possibilities and effects of the interaction of molecular electronic states through nuclear motion. Even for diatomic molecules severely enhanced nonadiabatic effects may occur in a magnetic field.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560400836
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    On green's functions and their applications (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 393-404 
    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 theory of Green's functions is briefly reviewed. It is discussed which properties of a quantum system and which physical processes can be described by Green's functions. A general approximation scheme to evaluate Green's functions and propagators is presented. Particular attention is paid to the one-particle Green's function and to the particle-particle propagator which is a relevant component of the two-particle Green's function. Several illustrative applications are presented and related to experiment.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560382439
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    Paper (German National Licenses)
    Fulltext
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