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  • 1
    Electronic Resource
    Electronic Resource
    Roy McWeeny (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 1-2 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560600102
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    A general treatment of vibration-rotation coordinates for triatomic molecules (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 39 (1991), S. 183-196 
    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: An exact, within the Born-Oppenheimer approximation, body-fixed Hamiltonian for the nuclear motions of a triatomic system is presented. This Hamiltonian is expressed in terms of two arbitrarily defined internal distances and the angle between them. The body-fixed axis system is related to these coordinates in a general fashion. Problems with singularities and the domain of the Hamiltonian are discussed using specific examples of axis embedding. A number of commonly used coordinate systems including Jacobi, bond-length-bond-angle, and Radau coordinates are special cases of this Hamiltonian. Sample calculations on the H2S molecule are presented using all these and other coordinate systems. The possibility of using this Hamiltonian for reactive scattering calculations is also discussed.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560390208
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Dicretization to avoid singularities in vibration-rotation Hamiltonians: A bisector embedding for AB2 triatomics (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 42 (1992), S. 941-952 
    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: A previously proposed [Sutcliffe and Tennyson, Int. J. Quantum Chem. 29, 183 (1991)] body-fixed Hamiltonian is applied to AB2 systems in Radau coordinates with the x-axis embedded along the bisector of the angle. It is shown that by using a discrete variable representation for the angular coordinate it is possible to avoid singular regions of the Hamiltonian. A two-step variational procedure is used to obtain rotationally excited states of the system. The results of test calculations H2S and D2S with J = 0, 1, 5, and 10 are discussed along with computer-usage characteristics.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560420429
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    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    The nuclear motion Hamiltonian for a tetratomic molecule considered as a combination of an atom and a triatom (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 37-46 
    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 body-fixed Hamiltonian developed here is expressed in terms of the atom's distance from and orientation with respect to the plane defined by the triatomic. © 1996 John Wiley & Sons, Inc.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
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