Theoretical Chemistry Accounts, ( ISI ), No (119), Year (2008-2) , Pages (355-368)

Title : Quantum computation of the properties of helium using two-body and three-body intermolecular potentials: a molecular dynamics study ( Quantum computation of the properties of helium using two-body and three-body intermolecular potentials: a molecular dynamics study )

Authors: Elaheh Kafshdare Goharshadi , محسن عباسپور , , Mahmood Bahrololoom ,

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We have performed the molecular dynamics simulation to obtain energy, pressure, and self-diffusion coefficient of helium at different temperatures and densities using Lennard–Jones (LJ), Hartree–Fock dispersion-Individual damping (HFD-ID) potential, and the HFD-like potential which has been obtained with an inversion of viscosity data at zero pressure supplemented by quantum corrections following the Feynman–Hibbs approach. The contribution of three-body interactions using an accurate simple relationship reported by Wang and Sadus between two-body and three-body interactions has been also involved for non-effective potentials (HFD-ID and HFD-like) in simulation. Our results show a good agreement with corresponding experimental data. A comparison of our simulated results with other molecular simulations using different potentials is also included.

Keywords

, Potential energy function; Molecular dynamics simulation; Quantum corrections; Feynman–Hibbs approach; Three, body interactions; Self, diffusion
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@article{paperid:103138,
author = {Kafshdare Goharshadi, Elaheh and محسن عباسپور and , and Bahrololoom, Mahmood},
title = {Quantum computation of the properties of helium using two-body and three-body intermolecular potentials: a molecular dynamics study},
journal = {Theoretical Chemistry Accounts},
year = {2008},
number = {119},
month = {February},
issn = {1432-881x},
pages = {355--368},
numpages = {13},
keywords = {Potential energy function; Molecular dynamics simulation; Quantum corrections; Feynman–Hibbs approach; Three-body interactions; Self-diffusion coefficient},
}

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%0 Journal Article
%T Quantum computation of the properties of helium using two-body and three-body intermolecular potentials: a molecular dynamics study
%A Kafshdare Goharshadi, Elaheh
%A محسن عباسپور
%A ,
%A Bahrololoom, Mahmood
%J Theoretical Chemistry Accounts
%@ 1432-881x
%D 2008

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