A classical path approach to reactive scattering. I. Use of hyperspherical coordinates

James Muckerman, R. D. Gilbert, G. D. Billing

Research output: Contribution to journalArticle

59 Citations (Scopus)

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 languageEnglish
Pages (from-to)4779-4787
Number of pages9
JournalJournal of Chemical Physics
Volume88
Issue number8
Publication statusPublished - 1988

Fingerprint

Potential energy surfaces
Trajectories
Scattering
scattering
potential energy
trajectories
collisions
thresholds

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 journalArticle

@article{d47eb11ff5b745c3bb91849df1dc0715,
title = "A classical path approach to reactive scattering. I. Use of hyperspherical coordinates",
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.",
author = "James Muckerman and Gilbert, {R. D.} and Billing, {G. D.}",
year = "1988",
language = "English",
volume = "88",
pages = "4779--4787",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "8",

}

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 -