### 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 + H_{2} 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 language | English |
---|---|

Pages (from-to) | 5640-5659 |

Number of pages | 20 |

Journal | Journal of Chemical Physics |

Volume | 70 |

Issue number | 12 |

Publication status | Published - 1979 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*Journal of Chemical Physics*,

*70*(12), 5640-5659.

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

Research output: Contribution to journal › Article

*Journal of Chemical Physics*, vol. 70, no. 12, pp. 5640-5659.

}

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

AN - SCOPUS:5244231372

VL - 70

SP - 5640

EP - 5659

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 12

ER -