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 e t a l. [J. Chem. Phys. 8 8, 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.

Gianturco, F., Venanzi, M., Dickinson, A. (1990). Classical trajectory calculations of transport and relaxation properties for Ar-N2 mixtures. THE JOURNAL OF CHEMICAL PHYSICS, 93(8), 5552-5562 [10.1063/1.459625].

Classical trajectory calculations of transport and relaxation properties for Ar-N2 mixtures

VENANZI, MARIANO;
1990-10-15

Abstract

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 e t a l. [J. Chem. Phys. 8 8, 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.
Pubblicato
Rilevanza internazionale
Articolo
Esperti anonimi
Settore CHIM/02 - Chimica Fisica
English
Gianturco, F., Venanzi, M., Dickinson, A. (1990). Classical trajectory calculations of transport and relaxation properties for Ar-N2 mixtures. THE JOURNAL OF CHEMICAL PHYSICS, 93(8), 5552-5562 [10.1063/1.459625].
Gianturco, F; Venanzi, M; Dickinson, A
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2108/119281
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