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

Abstract

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
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 141; Journal Issue: 10; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
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

Citation Formats

Li, Zhiying, Heller, Eric J., and Krems, Roman V. Collision dynamics of polyatomic molecules containing carbon rings at low temperatures. United States: N. p., 2014. Web. doi:10.1063/1.4894793.
Li, Zhiying, Heller, Eric J., & Krems, Roman V. Collision dynamics of polyatomic molecules containing carbon rings at low temperatures. United States. doi:10.1063/1.4894793.
Li, Zhiying, Heller, Eric J., and Krems, Roman V. Sun . "Collision dynamics of polyatomic molecules containing carbon rings at low temperatures". United States. doi:10.1063/1.4894793.
@article{osti_22308378,
title = {Collision dynamics of polyatomic molecules containing carbon rings at low temperatures},
author = {Li, Zhiying and Heller, Eric J. and Krems, Roman V.},
abstractNote = {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.},
doi = {10.1063/1.4894793},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 10,
volume = 141,
place = {United States},
year = {2014},
month = {9}
}