Campus Units

Physics and Astronomy, Mathematics, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

1983

Journal or Book Title

The Journal of Chemical Physics

Volume

78

Issue

5

First Page

2665

Last Page

2681

DOI

10.1063/1.445026

Abstract

A rigorous derivation of the reactive quantum Boltzmann equations is presented for systems where breakup and recombination are excluded. The use of an arrangement channel space representation allows an exact decomposition of the N particle density matrix into components for different chemical compositions and an exact definition of reduced species density matrices (as opposed, e.g., to standard projection operator techniques). This necessitates the use of the combinatorially complex arrangement channel BBGKY hierarchy which, however, avoids the need for the usual heuristic specification of collision terms. Another advantage is that scattering equations generated for the reactive and nonreactive many body T matrices appearing in the Boltzmann equationshave ‘‘well‐behaved’’ kernels (unlike the corresponding Lippmann–Schwinger equations). From the derived equations we readily obtain, e.g., reaction‐diffusion equations and nonequilibrium expressions for the chemical reaction rates.

Comments

This article is published as Evans, J. W., D. K. Hoffman, and D. J. Kouri. "The reactive quantum Boltzmann equations: A derivation from an arrangement channel space representation and BBGKY hierarchy." The Journal of Chemical Physics 78, no. 5 (1983): 2665-2681, doi:10.1063/1.445026. Posted with permission.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

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