Angular momentum decoupling approximations in the quantum dynamics of reactive systems

Aron Kuppermann; George C. Schatz; John P. Dwyer

doi:10.1016/0009-2614(77)85211-1

Angular momentum decoupling approximations in the quantum dynamics of reactive systems

Aron Kuppermann, George C. Schatz, John P. Dwyer

Northwestern University

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

31 Citations (Scopus)

Abstract

Two methods for implementing angular momentum decoupling approximations in quantum mechanical reactive scattering examined. Applications of both reactive and nonreactive H + H₂ collisions indicate that for the most intense individual reactive transitions and for all degeneracy-averaged ones, these decoupling methods (especially the "proper" decoupling method) yield results in good agreement with those of fully-coupled calculations. However, for the less intense reactive transitions and all individual nonreactive transitions, very large errors can result from use of these approximate methods.

Original language	English
Pages (from-to)	71-73
Number of pages	3
Journal	Chemical Physics Letters
Volume	45
Issue number	1
DOIs	https://doi.org/10.1016/0009-2614(77)85211-1
Publication status	Published - Jan 1 1977

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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abstract = "Two methods for implementing angular momentum decoupling approximations in quantum mechanical reactive scattering examined. Applications of both reactive and nonreactive H + H2 collisions indicate that for the most intense individual reactive transitions and for all degeneracy-averaged ones, these decoupling methods (especially the {"}proper{"} decoupling method) yield results in good agreement with those of fully-coupled calculations. However, for the less intense reactive transitions and all individual nonreactive transitions, very large errors can result from use of these approximate methods.",

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note = "Funding Information: * Research supported in part by a grant (No. 73-25 39) from the Air Force Office of Scientific Research. ** Work performed in partial fulfllment of the requirements for the Ph.D. degree in Chemistry from the California In-stitute of Technology. Present address: Department of Chemistry, Northwestern University Evanston, Illinois 60201, USA. $ Contribution No. 5388. Copyright: Copyright 2014 Elsevier B.V., All rights reserved.",

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