Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
93 (1990), S. 5552-5562
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Classical trajectory calculations of transport and relaxation properties have been performed for Ar–N2 mixtures using the potential energy surface (PES) recently determined by Bowers et al. [J. Chem. Phys. 88, 5465 (1988)]. Generalized cross sections have been computed in the temperature range 77.3–1000 K. Extensive comparisons have been carried out with available measurements and with other calculations. The present system exhibits greater efficiency for rotational energy transfer (RET) processes and its interaction shows a deeper potential well than that of previously computed surfaces. A larger number of trajectories (up to 28 500 at the lowest total energy examined) has therefore been required to obtain converged results. The PES employed here shows impressive agreement with the available measurements for a wide variety of properties of the system and appears to be the most reliable currently available for Ar–N2 gaseous mixtures.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.459625
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