Abstract
A classical path method is described for treating reactive collisions in three-body systems. The key feature of the method is the use of hyperspherical coordinates, which allow the definition of classical and quantum subsystems in such a way as to be independent of the arrangement of the particles. The "relative" motion and overall rotation are treated classically, while the "arrangement" and internal motion are treated quantum mechanically. The method is applied to the collinear D + HH system on the PK2 potential energy surface. These calculations show a great improvement over quasiclassical trajectory results in the vicinity of the apparent threshold of the reaction.
| Original language | English |
|---|---|
| Pages (from-to) | 4779-4787 |
| Number of pages | 9 |
| Journal | Journal of Chemical Physics |
| Volume | 88 |
| Issue number | 8 |
| Publication status | Published - 1988 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
A classical path approach to reactive scattering. I. Use of hyperspherical coordinates. / Muckerman, James; Gilbert, R. D.; Billing, G. D.
In: Journal of Chemical Physics, Vol. 88, No. 8, 1988, p. 4779-4787.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - A classical path approach to reactive scattering. I. Use of hyperspherical coordinates
AU - Muckerman, James
AU - Gilbert, R. D.
AU - Billing, G. D.
PY - 1988
Y1 - 1988
N2 - A classical path method is described for treating reactive collisions in three-body systems. The key feature of the method is the use of hyperspherical coordinates, which allow the definition of classical and quantum subsystems in such a way as to be independent of the arrangement of the particles. The "relative" motion and overall rotation are treated classically, while the "arrangement" and internal motion are treated quantum mechanically. The method is applied to the collinear D + HH system on the PK2 potential energy surface. These calculations show a great improvement over quasiclassical trajectory results in the vicinity of the apparent threshold of the reaction.
AB - A classical path method is described for treating reactive collisions in three-body systems. The key feature of the method is the use of hyperspherical coordinates, which allow the definition of classical and quantum subsystems in such a way as to be independent of the arrangement of the particles. The "relative" motion and overall rotation are treated classically, while the "arrangement" and internal motion are treated quantum mechanically. The method is applied to the collinear D + HH system on the PK2 potential energy surface. These calculations show a great improvement over quasiclassical trajectory results in the vicinity of the apparent threshold of the reaction.
UR - http://www.scopus.com/inward/record.url?scp=0001468516&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0001468516&partnerID=8YFLogxK
M3 - Article
VL - 88
SP - 4779
EP - 4787
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 8
ER -