PES and transport properties of the He⋯HBr complex from kinetic theory and molecular dynamics simulations-Reference-Cited by-同舟云学术

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PES and transport properties of the He⋯HBr complex from kinetic theory and molecular dynamics simulations

Published:2024 Issue:5 Volume:26 Page:4724-4735
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Aghababaei Fatemeh¹,Nemati-Kande Ebrahim¹^ORCID

Affiliation:

1. Department of Physical Chemistry, Chemistry Faculty, Urmia University, Urmia, Iran

Abstract

The CC solution of the Waldman–Snider equation along with the MD were used to obtain the viscosity and diffusion coefficients of He⋯HBr vdW complex from an ab initio PES calculated at the CCSD(T)/aug-cc-pv5z-BF level.

Funder

Urmia University

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D3CP05145E

Reference56 articles.

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2. Transport cross sections for collisions between particles

3. S.Chapman and T. G.Cowling , The mathematical theory of non-uniform gases: an account of the kinetic theory of viscosity, thermal conduction and diffusion in gases , Cambridge university press 1990

4. D.Enskog , Kinetische Theorie der Vorgänge in mässig verdünnten Gasen , Almquist & Wiksell , 1917

5. Transport properties of methane, ethane, propane, iso-butane and neo-pentane from ab initio potential energy surfaces

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