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

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

Fingerprint

ASJC Scopus subject areas

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

Cite this

Kuppermann, A., Schatz, G. C., & Dwyer, J. P. (1977). Angular momentum decoupling approximations in the quantum dynamics of reactive systems. Chemical Physics Letters, 45(1), 71-73. https://doi.org/10.1016/0009-2614(77)85211-1

@article{7205902259de4daa93e2c797b09a3aaa,

title = "Angular momentum decoupling approximations in the quantum dynamics of reactive systems",

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.",

author = "Aron Kuppermann and Schatz, {George C} and Dwyer, {John P.}",

year = "1977",

month = jan,

day = "1",

doi = "10.1016/0009-2614(77)85211-1",

language = "English",

volume = "45",

pages = "71--73",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "1",

}

TY - JOUR

T1 - Angular momentum decoupling approximations in the quantum dynamics of reactive systems

AU - Kuppermann, Aron

AU - Schatz, George C

AU - Dwyer, John P.

PY - 1977/1/1

Y1 - 1977/1/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=4243923308&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=4243923308&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(77)85211-1

DO - 10.1016/0009-2614(77)85211-1

M3 - Article

AN - SCOPUS:4243923308

VL - 45

SP - 71

EP - 73

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1

ER -

Access to Document

10.1016/0009-2614(77)85211-1