Temperature dependent spectral densities and quantum activated rate theory

Dimitri Antoniou, Steven D. Schwartz

Research output: Contribution to journalArticle

5 Scopus citations

Abstract

The variability with temperature of spectral densities and rates calculated with quantum activated rate theory is investigated. Classical spectral densities at two temperatures are computed via molecular dynamics for a model of proton transfer in methyl chloride. In addition, quantum dynamics is computed for spectral densities which artificially boost variability at low frequency. We find significant variation in computed spectral densities at moderate frequency. These variations, however, have little effect on overall computed quantum dynamics. In contradistinction, artificial variation in spectral densities at the lowest frequencies can generate fairly significant effects on quantum dynamics. Detailed flux correlation function calculations are presented which illustrate this phenomenon.

Original languageEnglish (US)
Pages (from-to)5487-5492
Number of pages6
JournalJournal of Chemical Physics
Volume109
Issue number13
DOIs
StatePublished - Dec 1 1998
Externally publishedYes

ASJC Scopus subject areas

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

Fingerprint Dive into the research topics of 'Temperature dependent spectral densities and quantum activated rate theory'. Together they form a unique fingerprint.

  • Cite this