Semiclassical IVR treatment of reactive collisions

Y. Elran, K. G. Kay

Research output: Contribution to journalArticlepeer-review

21 Scopus citations


The semiclassical uniform initial value representation (IVR) treatment of the S-matrix was generalized to study the chaotic nonreactive and reactive collinear scattering. The phase of the complex IVR integrand was determined in an unique manner using the present modifications. The technique was applied to the test case of collinear reactive scattering of H + H2 on the Porter-Karplus (PK) surface. The technique was found to be accurate and required a relatively small number of trajectories per energy.

Original languageEnglish
Pages (from-to)10577-10588
Number of pages12
JournalJournal of Chemical Physics
Issue number24
StatePublished - 22 Jun 2002


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