Comparison of boundary-value and initial-value methods for the accurate quantum-mechanical solution of the collinear reactive scattering problem

D. J. Diestler, D. G. Truhlar, A. Kuppermann

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10 Scopus citations

Abstract

Quantum-mechanical nonreactive and reactive scattering probabilities determined by two independent numerical methods for the collinear H + H2 reaction on a realistic potential-energy surface are in very good agreement. The results therefore provide a reliable touchstone for other independent calculations.

Original languageEnglish (US)
Pages (from-to)1-5
Number of pages5
JournalChemical Physics Letters
Volume13
Issue number1
DOIs
StatePublished - Feb 1 1972

Bibliographical note

Funding Information:
‘. The authors are grateful to the National Science Foundatiop and to the United States Atomic Energy Commisioti fot generous support of this work. Some of the.calculations were ‘performed while Donald 6. Truhlar was at the A.A. Noyes Laboratory of Cheinical physics, California Institute of Technology.

Copyright:
Copyright 2014 Elsevier B.V., All rights reserved.

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