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Quantum scattering via the S‐matrix version of the Kohn variational principle
Zhang, John Z. H. Chu, Shih-I Miller, William H.
Zhang, John Z. H.
Chu, Shih-I
Miller, William H.
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Abstract
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. 8 6, 6213 (1987)], and applications to an elasticscattering problem, and also to three‐dimensional H+H2 reactive scattering, show that it is also more useful in practice.
Description
This is the published version, also available here: http://dx.doi.org/10.1063/1.454462.
Date
1988-11-17
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Elsevier
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Keywords
Molecule scattering, Variational principles, Elasticity, Exchange interactions
Citation
Zhang, John Z. H., Chu, Shih-I., Miller, William H. "Quantum scattering via the S‐matrix version of the Kohn variational principle." The Journal of Chemical Physics 88, 6233 (1988); http://dx.doi.org/10.1063/1.454462.