A comparative study of CO2–Ar potential surfaces

Autor:	Cynthia J. Jameson, Marc A. ter Horst
Rok vydání:	1996
Předmět:	Thermal conductivity Virial coefficient Chemistry Intermolecular force Monte Carlo method General Physics and Astronomy Thermodynamics Physical and Theoretical Chemistry Diffusion (business) Atomic physics Anisotropy Thermal diffusivity Potential energy
Zdroj:	The Journal of Chemical Physics. 105:6787-6806
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.471854
Popis:	Twelve potential energy surfaces that have been proposed for the CO2–Ar interaction have been considered in detail. The anisotropies of these surfaces are compared and their ability to predict the interaction second virial coefficient as a function of temperature has been examined. Intermolecular bending and stretching quadratic force constants predicted by each and the mean square torque calculated for each are compared with the experimental values. Quantum diffusion Monte Carlo simulations provide the average rotational constants and geometry for the ground vibrational state as well as the dissociation energy in each case. These are compared with the experimental values. Classical trajectory calculations were carried out to obtain 45 types of thermal average cross sections for six of these surfaces. Various thermophysical properties such as mixture viscosity, mixture thermal conductivity, and diffusion coefficient, calculated from these cross sections and the NMR relaxation cross sections, are compared ...
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::4e9d9ab209d7dc6fccac860fe2a8ffd0 https://doi.org/10.1063/1.471854 Zobrazit plný text záznamu