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 | |
| Publication status | Published - Jan 1 1977 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces
Cite this
Angular momentum decoupling approximations in the quantum dynamics of reactive systems. / Kuppermann, Aron; Schatz, George C; Dwyer, John P.
In: Chemical Physics Letters, Vol. 45, No. 1, 01.01.1977, p. 71-73.Research output: Contribution to journal › Article
}
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.
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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 -