Action-angle variables for the quantum three particle system

Stuart D. Augustin, Metin Demiralp, Herschel Albert Rabitz, Attila Askar

Research output: Contribution to journalArticle

12 Scopus citations

Abstract

This paper uses the newly developed quantum action-angle variable formalism to reduce the Schrödinger equation for the three atom system to the minimum number of coordinates, four. A transformation is also presented which converts the operator to a form amenable to conventional direct numerical integration techniques. Computational considerations relevant to the application of finite elements are discussed, and these are illustrated with a numerical calculation of the quantum energy levels of a rigid asymmetric rotor. The ordinary differential equation which is derived for the last problem permits an unambiguous assignment of the correct expression for the total angular momentum, and the result is different from that used in previous semiclassical calculations.

Original languageEnglish (US)
Pages (from-to)268-280
Number of pages13
JournalThe Journal of chemical physics
Volume73
Issue number1
DOIs
StatePublished - Jan 1 1980

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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