Chemical Physics, ( ISI ), Year (2006-3)

Title : Determination of potential energy functions and calculation transport properties of oxygen and nitri ( Determination of potential energy functions and calculation transport properties of oxygen and nitri )

Authors: Mohsen Abbaspour , Elaheh Kafshdare Goharshadi , Jalal ShakhsEmampour ,

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The potential energy functions of oxygen and nitric oxide have been detd. via the inversion of reduced viscosity collision integrals at zero pressure and fitted to obtain the anal. potential forms. The potentials reproduce viscosity, self-diffusion coeff., and second virial coeff. of oxygen and nitric oxide in excellent accordance with the exptl. data over a wide range of temp. We have also derived very accurate equations for viscosity, self-diffusion coeff., and second virial coeff. of O2 and NO at different temps. Comparisons of O2-O2 potential with exptl. potentials of Perugia group and ESMSV-type potential and ab initio potentials (MCRI-1/B3 and CCSD (T)/MCRI mixed model) and NO-NO potential with the recently detd. potential by means of ab initio electronic structure calcns., CASSCF/CASPT2 (18/14)/6-311G(2d) have been also included.

Keywords

Potential energy function; Thermodynamic properties; Oygen; Nitric
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@article{paperid:202523,
author = { Abbaspour, Mohsen and Kafshdare Goharshadi, Elaheh and ShakhsEmampour, Jalal},
title = {Determination of potential energy functions and calculation transport properties of oxygen and nitri},
journal = {Chemical Physics},
year = {2006},
month = {March},
issn = {0301-0104},
keywords = {Potential energy function; Thermodynamic properties; Oygen; Nitric oxide},
}

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%0 Journal Article
%T Determination of potential energy functions and calculation transport properties of oxygen and nitri
%A Abbaspour, Mohsen
%A Kafshdare Goharshadi, Elaheh
%A ShakhsEmampour, Jalal
%J Chemical Physics
%@ 0301-0104
%D 2006

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