skip to main content

Title: Collision dynamics of polyatomic molecules containing carbon rings at low temperatures

We explore the collision dynamics of complex hydrocarbon molecules (benzene, coronene, adamantane, and anthracene) containing carbon rings in a cold buffer gas of {sup 3}He. 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{sup −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{sup −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.
Authors:
;  [1] ;  [2]
  1. Department of Physics, Harvard University, Cambridge, Massachusetts 02138 (United States)
  2. Department of Chemistry, The University of British Columbia, Vancouver, British Columbia V6T 1Z1 (Canada)
Publication Date:
OSTI Identifier:
22308378
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 10; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
73 NUCLEAR PHYSICS AND RADIATION PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANTHRACENE; APPROXIMATIONS; BENZENE; CARBON; COLLISIONS; COUPLED CHANNEL THEORY; CROSS SECTIONS; CYCLOALKANES; DEGREES OF FREEDOM; ENERGY LEVELS; HELIUM 3; INELASTIC SCATTERING; MOLECULES