Vibrational energy transport in molecules and the statistical properties of vibrational modes

Hari Datt Pandey, David M. Leitner

Research output: Contribution to journalArticlepeer-review

Abstract

Statistical properties of the eigenmodes computed for two molecules, dodecane and perfluorododecane, are examined and compared with predictions of random matrix theory. The eigenmode statistics of the heat carrying modes of perfluorododecane correspond to Porter-Thomas statistics, whereas those for dodecane do not. Vibrational energy transport in the two molecules is also computed and found to be diffusive in perfluorododecane but not in dodecane, consistent with recent experiments. The correspondence between eigenmode statistics and vibrational energy transport dynamics in molecules as well as thermalization in molecules are discussed.

Original languageEnglish (US)
Pages (from-to)81-85
Number of pages5
JournalChemical Physics
Volume482
DOIs
StatePublished - Jan 12 2017
Externally publishedYes

Keywords

  • Molecular junctions
  • Nanoscale thermal transport
  • Random matrix theory
  • Thermal boundary conductance

ASJC Scopus subject areas

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

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