Angular momentum decoupling approximations in the quantum dynamics of reactive systems

Aron Kuppermann, George C Schatz, John P. Dwyer

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Abstract

Two methods for implementing angular momentum decoupling approximations in quantum mechanical reactive scattering examined. Applications of both reactive and nonreactive H + H2 collisions indicate that for the most intense individual reactive transitions and for all degeneracy-averaged ones, these decoupling methods (especially the "proper" decoupling method) yield results in good agreement with those of fully-coupled calculations. However, for the less intense reactive transitions and all individual nonreactive transitions, very large errors can result from use of these approximate methods.

Original languageEnglish
Pages (from-to)71-73
Number of pages3
JournalChemical Physics Letters
Volume45
Issue number1
DOIs
Publication statusPublished - Jan 1 1977

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

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