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Use of the discrete variable representation in the infinite order sudden approximation for reactive scattering (1987)

Whitnell, Robert M. ; Light, J. C.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 86 (1987), S. 2007-2019

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: An infinite order sudden approximation (IOSA) for reactive scattering is derived using the discrete variable representation (DVR). The formal properties of this formulation are examined, and possible formal constraints on the IOS parameters are discussed. The DVR-IOSA is used to calculate reaction probabilities for J=0 H+H2 on the Porter–Karplus surface at energies below 1.1 eV, and the results are compared with more accurate calculations. A model problem where the sudden approximation is known to work well (model H+H2 reacting out of the v=1 state) is also studied within the DVR-IOSA context. These results are used to examine more generally the accuracy of the IOSA for reaction scattering calculations.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.452151

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