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 Citations (Scopus)

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
JournalThe Journal of Chemical Physics
Volume114
Issue number7
DOIs
StatePublished - Feb 2001
Externally publishedYes

Fingerprint

Spectral density
Computational methods
Chemical reactions
chemical reactions
Hamiltonians
vibration
dynamic models
Molecular dynamics
signatures
molecular dynamics
Computer simulation
Liquids
liquids
simulation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Computational method to discover the existence of promoting vibrations for chemical reactions in condensed phases. / Caratzoulas, Stavros; Schwartz, Steven D.

In: The Journal of Chemical Physics, Vol. 114, No. 7, 02.2001, p. 2910-2918.

Research output: Contribution to journalArticle

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