Quantum computation of the properties of helium using two-body and three-body intermolecular potentials: a molecular dynamics study |
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| Authors: | Elaheh K Goharshadi Mohsen Abbaspour Hamideh Kashani Mahmood Baherololoom |
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| Institution: | (1) Department of Chemistry, Ferdowsi University, Mashhad, Iran;(2) Department of Chemistry, Islamic Azad University, Quchan branch, Quchan, Iran |
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| Abstract: | 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. |
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| Keywords: | Potential energy function Molecular dynamics simulation Quantum corrections Feynman– Hibbs approach Three-body interactions Self-diffusion coefficient |
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