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.
N1 - 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.
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.
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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 -