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  • 1
    Electronic Resource
    Electronic Resource
    All the bound vibrational states of H3+: A reappraisal (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 7191-7203 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The 3D discrete variable representation (DVR) calculations of Henderson and Tennyson [Chem. Phys. Lett. 173, 133 (1990)] are reanalyzed to find the source of the nonvariational behavior highlighted by Carter and Meyer [J. Chem. Phys. 96, 2424 (1992)]. The discrepancy is found to be caused not by the use of incorrect boundary conditions, but by a failure of the quadrature approximation commonly used in DVR calculations. Corrected DVR calculations show variational but slow convergence. Calculations using the same intermediate vectors as the nonvariational calculations and a corrected final Hamiltonian show greatly enhanced convergence. The vibrational band origins computed with this method are converged to within 2 cm−1 up to 35 000 cm−1. A complete list of these is presented and comparisons made with previous predictions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464711
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  • 2
    Electronic Resource
    Electronic Resource
    Reply to Comment on: Discrepancies between variationally calculated vibrational energies of H3+ (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 96 (1992), S. 2426-2427 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.462045
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  • 3
    Electronic Resource
    Electronic Resource
    On the Meyer–Botschwina–Burton potential energy surface for H3+ (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 10104-10105 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The 87GTO/corrected H3+ potential energy surface of Meyer, Botschwina, and Burton [J. Chem. Phys. 84, 891 (1986)] has been widely used for studies of the H3+ system. It transpires that two slightly different implementations of this surface are in common use. This observation accounts for a number of small discrepancies noted in studies of the higher vibrational states of the ion.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464402
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    Paper (German National Licenses)
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  • 4
    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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  • 5
    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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