Quantum theory of exchange reactions

Use of nonorthogonal bases and coordinates

Ellen Stechel, T. G. Schmalz, J. C. Light

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

A general approach to quantum scattering theory of exchange reactions utilizing nonorthogonal ("over-complete") basis sets and nonorthogonal coordinates is presented. The method is shown to resolve many of the formal and practical difficulties attending earlier theories. Although the inspiration came from the early and accurate work on the collinear H + H2 reaction by Diestler possible applications include electron transfer processes as well as chemical exchange reactions. The mathematics is formulated in detail and the solution is presented in terms of the R -matrix propagation method preserving all the symmetries of the physical process, i.e., conservation of flux and microscopic reversibility.

Original languageEnglish
Pages (from-to)5640-5659
Number of pages20
JournalJournal of Chemical Physics
Volume70
Issue number12
Publication statusPublished - 1979

Fingerprint

Quantum theory
quantum theory
Conservation
Scattering
Fluxes
Electrons
inspiration
mathematics
preserving
conservation
electron transfer
propagation
symmetry
scattering

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Quantum theory of exchange reactions : Use of nonorthogonal bases and coordinates. / Stechel, Ellen; Schmalz, T. G.; Light, J. C.

In: Journal of Chemical Physics, Vol. 70, No. 12, 1979, p. 5640-5659.

Research output: Contribution to journalArticle

@article{2ceef9488ec743eaae7d38eb612b2e2f,
title = "Quantum theory of exchange reactions: Use of nonorthogonal bases and coordinates",
abstract = "A general approach to quantum scattering theory of exchange reactions utilizing nonorthogonal ({"}over-complete{"}) basis sets and nonorthogonal coordinates is presented. The method is shown to resolve many of the formal and practical difficulties attending earlier theories. Although the inspiration came from the early and accurate work on the collinear H + H2 reaction by Diestler possible applications include electron transfer processes as well as chemical exchange reactions. The mathematics is formulated in detail and the solution is presented in terms of the R -matrix propagation method preserving all the symmetries of the physical process, i.e., conservation of flux and microscopic reversibility.",
author = "Ellen Stechel and Schmalz, {T. G.} and Light, {J. C.}",
year = "1979",
language = "English",
volume = "70",
pages = "5640--5659",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "12",

}

TY - JOUR

T1 - Quantum theory of exchange reactions

T2 - Use of nonorthogonal bases and coordinates

AU - Stechel, Ellen

AU - Schmalz, T. G.

AU - Light, J. C.

PY - 1979

Y1 - 1979

N2 - A general approach to quantum scattering theory of exchange reactions utilizing nonorthogonal ("over-complete") basis sets and nonorthogonal coordinates is presented. The method is shown to resolve many of the formal and practical difficulties attending earlier theories. Although the inspiration came from the early and accurate work on the collinear H + H2 reaction by Diestler possible applications include electron transfer processes as well as chemical exchange reactions. The mathematics is formulated in detail and the solution is presented in terms of the R -matrix propagation method preserving all the symmetries of the physical process, i.e., conservation of flux and microscopic reversibility.

AB - A general approach to quantum scattering theory of exchange reactions utilizing nonorthogonal ("over-complete") basis sets and nonorthogonal coordinates is presented. The method is shown to resolve many of the formal and practical difficulties attending earlier theories. Although the inspiration came from the early and accurate work on the collinear H + H2 reaction by Diestler possible applications include electron transfer processes as well as chemical exchange reactions. The mathematics is formulated in detail and the solution is presented in terms of the R -matrix propagation method preserving all the symmetries of the physical process, i.e., conservation of flux and microscopic reversibility.

UR - http://www.scopus.com/inward/record.url?scp=5244231372&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=5244231372&partnerID=8YFLogxK

M3 - Article

VL - 70

SP - 5640

EP - 5659

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 12

ER -