Computational method to discover the existence of promoting vibrations for chemical reactions in condensed phases

Stavros Caratzoulas, Steven D. Schwartz

Research output: Contribution to journalArticle

47 Scopus citations

Abstract

A computational method was used to discover the existence of vibrations, in the context of chemical reactions in condensed phases. It was found that coupled motion of liquid left a unique signature on the spectral density, using the Zwanzig Hamiltonian as a theoretical model and molecular dynamics simulations of a model. Effective frequency of promoting vibration resulted in peak of spectral density.

Original languageEnglish (US)
Pages (from-to)2910-2918
Number of pages9
JournalJournal of Chemical Physics
Volume114
Issue number7
DOIs
StatePublished - Feb 1 2001
Externally publishedYes

ASJC Scopus subject areas

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

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