Molecular dynamics simulation of the infrared spectrum of ultrafast interconverting geometrical isomers

S. Weiss, M. Buchner, T. H. Dorfmüller

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

The effect of ultrafast interconversion of geometrical isomers on the infrared spectrum was obtained through MD simulation. Arresting the interconversion by the introduction of a very high barrier allowed exchange broadening in the absence of that barrier to be demonstrated convincingly. The spectra obtained could all be fitted very well with Bloch lineshapes, and the lifetimes extracted in this way agreed well with those obtained directly from the simulation except in those cases where the interconversion rate was too slow or too fast. A preliminary attempt to study not only barrier height effects on ultrafast rates in solution but also those of barrier shape has been made.

Original languageEnglish
Pages (from-to)327-336
Number of pages10
JournalMolecular Physics
Volume81
Issue number2
DOIs
StatePublished - 10 Feb 1994

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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