Recommended Second Virial Coefficients for Nitrogen and Oxygen

We provide recommended values for the second virial coefficient, B(T), and its uncertainty, for molecular nitrogen and oxygen. The temperature range covered is 20–3000 K for nitrogen and 20–2000 K for oxygen. The recommendations are based on tuning previously published state-of-the-art ab initio pair potentials so that the B(T) calculated from the potentials match selected high-accuracy experimental data; for nitrogen the tuning utilizes values of B derived from literature density data with greatly reduced uncertainty by analyzing the data with the aid of ab initio calculated higher virial coefficients. Quantum effects on B are fully included with the path-integral Monte Carlo method. The resulting B(T) have uncertainties similar to those of the best experimental data, but cover a much wider temperature range.

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Publication Details

Journal
Journal of Physical and Chemical Reference Data
Published
2026-10-15
DOI
https://doi.org/10.1063/5.0354088
Primary Topic
Phase Equilibria and Thermodynamics
Type
article
Field-Weighted Citation Impact
0.00

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article

Recommended Second Virial Coefficients for Nitrogen and Oxygen

Allan H. Harvey, Robert Hellmann, Giovanni Garberoglio
Journal of Physical and Chemical Reference Data
Phase Equilibria and Thermodynamics
article

Recommended Second Virial Coefficients for Nitrogen and Oxygen

Allan H. Harvey, Robert Hellmann, Giovanni Garberoglio
article en

Abstract

We provide recommended values for the second virial coefficient, B(T), and its uncertainty, for molecular nitrogen and oxygen. The temperature range covered is 20–3000 K for nitrogen and 20–2000 K for oxygen. The recommendations are based on tuning previously published state-of-the-art ab initio pair potentials so that the B(T) calculated from the potentials match selected high-accuracy experimental data; for nitrogen the tuning utilizes values of B derived from literature density data with greatly reduced uncertainty by analyzing the data with the aid of ab initio calculated higher virial coefficients. Quantum effects on B are fully included with the path-integral Monte Carlo method. The resulting B(T) have uncertainties similar to those of the best experimental data, but cover a much wider temperature range.

Journal of Physical and Chemical Reference DataVol. 55(4)
National Institute of Standards and Technology (US), Helmut Schmidt University (DE), European Centre for Theoretical Studies in Nuclear Physics and Related Areas (IT)
European Partnership on Metrology, European Commission, Università degli Studi di Trento, National Institute of Standards and Technology, HORIZON EUROPE Framework Programme, NextGenerationEU
Openalex Percentile: Top 52%
Phase Equilibria and Thermodynamics
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