Reactant-product decoupling approach to state-resolved reactive scattering

Time-independent wavepacket formulation

Stuart C. Althorpe, Donald J. Kouri, David K. Hoffman, John Zhang

Research output: Contribution to journalArticle

Abstract

Recently a formalism has been derived that rigorously partitions the time-dependent wavepacket for a reactive scattering system into mutually disjoint pieces satisfying uncoupled equations. Equations are set up for the time-evolution of the various arrangement pieces of the wavepacket by using absorbing potentials to decouple the initial arrangement dynamics from the other arrangements, and emitting potentials to provide sources for the scattering in each product arrangement. Here, we present the time-independent wavepacket equations that result from this reactant-product decoupling and illustrate their solution with an example calculation on collinear H + H 2.

Original languageEnglish (US)
Pages (from-to)703-708
Number of pages6
JournalJournal of the Chemical Society - Faraday Transactions
Volume93
Issue number5
StatePublished - Mar 7 1997

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decoupling
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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Reactant-product decoupling approach to state-resolved reactive scattering : Time-independent wavepacket formulation. / Althorpe, Stuart C.; Kouri, Donald J.; Hoffman, David K.; Zhang, John.

In: Journal of the Chemical Society - Faraday Transactions, Vol. 93, No. 5, 07.03.1997, p. 703-708.

Research output: Contribution to journalArticle

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