Thumbnail
Access Restriction
Open

Author Leitner, David M. ♦ Pandey, Hari Datt
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ BENZENE ♦ COMPARATIVE EVALUATIONS ♦ LIQUIDS ♦ MOLECULES ♦ QUANTUM MECHANICS ♦ TOLUENE
Abstract Ultrafast IR-Raman experiments on substituted benzenes [B. C. Pein et al., J. Phys. Chem. B 117, 10898–10904 (2013)] reveal that energy can flow more efficiently in one direction along a molecule than in others. We carry out a computational study of energy flow in the three alkyl benzenes, toluene, isopropylbenzene, and t-butylbenzene, studied in these experiments, and find an asymmetry in the flow of vibrational energy between the two chemical groups of the molecule due to quantum mechanical vibrational relaxation bottlenecks, which give rise to a preferred direction of energy flow. We compare energy flow computed for all modes of the three alkylbenzenes over the relaxation time into the liquid with energy flow through the subset of modes monitored in the time-resolved Raman experiments and find qualitatively similar results when using the subset compared to all the modes.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-10-14
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 143
Issue Number 14


Open content in new tab

   Open content in new tab