Garberoglio, G.
, Harvey, A.
and Jeziorski, B.
(2021),
Path-integral calculation of the third dielectric virial coefficient of noble gases, The Journal of Chemical Physics, [online], https://doi.org/10.1063/5.0077684, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=933479
(Accessed January 2, 2025)
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.
Path-integral calculation of the third dielectric virial coefficient of noble gases
Published
Author(s)
Giovanni Garberoglio, , Bogumil Jeziorski
Abstract
We present a rigorous framework for fully quantum calculation of the third dielectric virial coefficient C_eps(T) of noble gases, including exchange effects. The quantum efects are taken into account with the path-integral Monte Carlo method. Calculations employing state-of-the-art pair and three-body potentials and pair polarizabilities yield results generally consistent with the few scattered experimental data available for helium, neon, and argon, but rigorous calculations with well-described uncertainties will require the development of surfaces for the three-body nonadditive polarizability and the three-body dipole moment. The framework developed here will enable new approaches to primary temperature and pressure metrology based on fi rst-principles calculations of gas properties.Citation
The Journal of Chemical Physics
Volume
155
Issue
23
Pub Type
Journals
Download Paper
Keywords
argon, dielectric constant, helium, metrology, neon, virial coefficients
Citation
Issues
If you have any questions about this publication or are having problems accessing it, please contact reflib@nist.gov.
Created December 15, 2021, Updated November 29, 2022