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

Physical and Theoretical Chemistry
Spectroscopy
Condensed Matter Physics
Atomic and Molecular Physics, and Optics
Surfaces and Interfaces

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