Title: Thermophysical properties of low-density neon gas from highly accurate first-principles calculations and dielectric-constant gas thermometry measurements
Authors: Hellmann, Robert 
Gaiser, Christof
Fellmuth, Bernd
Vasyltsova, Tatjana
Bich, Eckard
Language: eng
Issue Date: 28-Apr-2021
Document Type: Article
Journal / Series / Working Paper (HSU): The journal of chemical physics : JCP
Volume: 154
Issue: 16
Page Start: 1
Page End: 16
New interatomic potential energy and interaction-induced polarizability curves for two ground-state neon atoms were developed and used to predict the second density, acoustic, and dielectric virial coefficients and the dilute gas shear viscosity and thermal conductivity of neon at temperatures up to 5000 K. The potential energy curve is based on supermolecular coupled-cluster (CC) calculations at very high levels up to CC with single, double, triple, quadruple, and perturbative pentuple excitations [CCSDTQ(P)]. Scalar and spin-orbit relativistic effects, the diagonal Born-Oppenheimer correction, and retardation of the dispersion interactions were taken into account. The interaction-induced polarizability curve, which in this work is only needed for the calculation of the second dielectric virial coefficient, is based on supermolecular calculations at levels up to CCSDT and includes a correction for scalar relativistic effects. In addition to these first-principles calculations, highly accurate dielectric-constant gas thermometry (DCGT) datasets measured at temperatures from 24.5 to 200 K were analyzed to obtain the difference between the second density and dielectric virial coefficients with previously unattained accuracy. The agreement of the DCGT values with the ones resulting from the first-principles calculations is, despite some small systematic deviations, very satisfactory. Apart from this combination of two virial coefficients, the calculated thermophysical property values of this work are significantly more accurate than any available experimental data.
Organization Units (connected with the publication): Thermodynamik 
ISSN: 00219606
Publisher DOI: 10.1063/5.0047999
Appears in Collections:3 - Reported Publications

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