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Collision dynamics of polyatomic molecules containing carbon rings at low temperatures

TitleCollision dynamics of polyatomic molecules containing carbon rings at low temperatures
Publication TypeJournal Article
Year of Publication2014
AuthorsLi, Z, Krems, RV, Heller, EJ
JournalJOURNAL OF CHEMICAL PHYSICS
Volume141
Pagination104317
Date PublishedSEP 14
ISSN0021-9606
Abstract

We explore the collision dynamics of complex hydrocarbon molecules (benzene, coronene, adamantane, and anthracene) containing carbon rings in a cold buffer gas of He-3. For benzene, we present a comparative analysis of the fully classical and fully quantum calculations of elastic and inelastic scattering cross sections at collision energies between 1 and 10 cm(-1). The quantum calculations are performed using the time-independent coupled channel approach and the coupled-states approximation. We show that the coupled-states approximation is accurate at collision energies between 1 and 20 cm(-1). For the classical dynamics calculations, we develop an approach exploiting the rigidity of the carbon rings and including low-energy vibrational modes without holonomic constraints. Our results illustrate the effect of the molecular shape and the vibrational degrees of freedom on the formation of long-lived resonance states that lead to low-temperature clustering. (c) 2014 AIP Publishing LLC.

DOI10.1063/1.4894793