2 amplitude density method for multichannel inelastic and rearrangement collisions

John Z.H. Zhang, Donald J. Kouri, Kenneth Haug, David W. Schwenke, Yaakov Shima, Donald G. Truhlar

Research output: Contribution to journalArticle

Abstract

A new method for quantum mechanical calculations of cross sections for molecular energy transfer and chemical reactions is presented, and it is applied to inelastic and reactive collisions of I, H, and D with H2. The method involves the expansion in a square-integrable basis set of the amplitude density due to the difference between the true interaction potential and a distortion potential and the solution of a large set of coupled equations for the basis function coefficients. The transition probabilities, which correspond to integrals over the amplitude density, are related straightforwardly to these coefficients.

Original languageEnglish (US)
Pages (from-to)2492-2512
Number of pages21
JournalThe Journal of Chemical Physics
Volume88
Issue number4
DOIs
StatePublished - 1988

ASJC Scopus subject areas

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

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