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Quantum scattering via the S-matrix version of the Kohn variational principle (1988)

Zhang, John Z. H. ; Chu, Shih-I. ; Miller, William H.

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

The Journal of Chemical Physics 88 (1988), S. 6233-6239

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: The S-matrix version of the Kohn variational principle is used to obtain a very effective method for quantum scattering calculations. The approach is especially useful for the nonlocal (i.e., exchange) interactions that arise in chemically reactive scattering (and also in electron–atom/molecule scattering). The particular version developed in this paper has a more general structure than an earlier one by Miller and Jansen op de Haar [J. Chem. Phys. 86, 6213 (1987)], and applications to an elastic scattering problem, and also to three-dimensional H+H2 reactive scattering, show that it is also more useful in practice.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.454462

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