Quantum reaction in a condensed phase: Turnover behavior from new adiabatic factorizations and corrections

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16 Scopus citations

Abstract

This paper further investigates quantum activated rate theory from the viewpoint of quantum evolution operators. It is shown that a new adiabatic separation of the quantum system-bath Hamiltonian can, in a single time step, account for quantum turnover behavior at moderate temperatures, and it is also shown how this turnover exponentially vanishes at low temperatures. It is further shown that incorporation of nonadiabatic (interaction representation form) corrections produces quantitatively accurate results at low temperatures, thus extending the applicability of the interaction representation form of nonadiabatic corrections to adiabatic evolution operators.

Original languageEnglish (US)
Pages (from-to)2424-2429
Number of pages6
JournalJournal of Chemical Physics
Volume107
Issue number7
DOIs
StatePublished - Aug 15 1997
Externally publishedYes

ASJC Scopus subject areas

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

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