Critical evaluation of classical trajectory surface-hopping methods as applied to the H2 + + H2 system

J. R. Stine, James Muckerman

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Abstract

We analyze the classical trajectory surface-hopping methods of Stine and Muckerman, Tully and Preston, and Blais and Truhlar to determine the appropriateness of each for treating nonadiabatic behavior in H2 + + H2 collisions. The emphasis is on testing the assumptions and evaluating the detailed prescriptions associated with each surface-hopping decision in the three methods.

Original languageEnglish
Pages (from-to)459-466
Number of pages8
JournalJournal of Physical Chemistry
Volume91
Issue number2
Publication statusPublished - 1987

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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