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  • 2000-2004  (3)
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  • 1
    Electronic Resource
    Electronic Resource
    A reduced dimensionality, six-degree-of-freedom, quantum calculation of the H+CH4→H2+CH3 reaction (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 115 (2001), S. 2055-2061 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A reduced dimensionality, time-dependent wave-packet calculation is reported for the H+CH4→H2+CH3 reaction in six degrees of freedom and for zero total angular momentum, employing the Jordan–Gilbert potential energy surface. Reaction probabilities for seven initial vibrational states of nonrotating "CH4," and for the three lowest energy vibrational states and numerous initial rotational states are presented. Excitation of the C–H stretch, and the bending of H–CH3, enhances the reaction probability more than excitation of the umbrella mode. The six-degree-of-freedom cumulative reaction probability (CRP) for zero total angular momentum is obtained by direct summation over initial state-resolved reaction probabilities. An approximate full-dimensional CRP for zero total angular momentum is obtained using the energy-shift approximation to account for the contribution of degrees of freedom missing in the reduced dimensionality calculations. Then J–K shifting is applied to this CRP to obtain the thermal rate constant which is compared with previous calculations. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1383048
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  • 2
    Electronic Resource
    Electronic Resource
    The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H+CH4→H2+CH3 reaction (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 9683-9684 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The full dimensional rate constant reported by Huarte-Larrañaga and Manthe for the H+CH4→H2+CH3 reaction [Huarte-Larrañaga and Manthe, J. Chem. Phys. 113, 5115 (2000)] is corrected by using an accurate vibrational partition function for CH4 instead of the harmonic normal-mode one used by them. The correction is shown to be substantial over the temperature range considered by Huarte-Larrañaga and Manthe. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1370944
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Resonances in the O(3P)+HCl reaction due to van der Waals minima (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 7461-7467 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present extensive exact quantum calculations of the cumulative reaction probability (CRP) for the O(3P)+HCl→OH+Cl reaction for a large range of total angular momentum, using the most recent ab initio potential energy surface of Ramachandran et al. This surface contains van der Waals minima in both the entrance and exit channels that are shown to be responsible for a number of prominent resonances in the CRP in the tunneling region. The evidence for this claim is based on an analysis of the quasibound states of the van der Waals minima and a simple overlap of these states with the region of the saddle point of the reaction. The shift of the CRP with total angular momentum is analyzed in detail, with a focus on the resonances. A rigorous test of the simple J–K shifting approximation is also made both for the total CRP and the thermal rate constant. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1467328
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    Paper (German National Licenses)
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