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

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

doi:10.1063/1.454462

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

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

Chemistry

Research output: Contribution to journal › Article › peer-review

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. 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.

Original language	English (US)
Pages (from-to)	6233-6239
Number of pages	7
Journal	The Journal of Chemical Physics
Volume	88
Issue number	10
DOIs	https://doi.org/10.1063/1.454462
State	Published - 1988

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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AB - 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.

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

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