Second dielectric virial coefficient of helium gas: quantum-statistical calculations from an ab initio interaction-induced polarizability

Moszyński, Robert; Heijmen, Tino G. A.; Avoird, Ad van der

doi:10.1016/s0009-2614(95)01271-0

Cited by 42 publications

(49 citation statements)

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“…The dielectric virial coefficients b ε (T ) have been reported in several papers [11,[51][52][53], including their frequency dependence [11,53]. Our values of b n can be compared with the values inferred from the measurements of Achtermann et al [42], performed at T = 303 and 323 K using the wavelength λ=6329.9Å.…”

Section: Comparison Of Refractivity Virial Coefficients With Expermentioning

confidence: 53%

Theoretical determination of the polarizability dispersion and the refractive index of helium

et al. 2016

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The refractive index n of gaseous helium can be measured by optical interferometry so accurately that it can be used to establish a pressure standard which is expected to be superior to the current standard based on the height of a mercury column. The new standard requires knowledge of the dynamic polarizability of helium atom with accuracy significantly higher than obtainable in the best experiments, but possible to achieve computationally. Calculations of this quantity are presented at relativistic and quantum electrodynamics levels of theory including relativistic nuclear recoil effects. The uncertainties of the results are carefully estimated. Our recommended value of the dynamic polarizability at the He-Ne laser wavelength of 6329.908Å, equal 1.391 811 97(14) a.u., has uncertainty about two orders of magnitude smaller than that of the most precise measurements and is sufficiently accurate to establish a new pressure standard. Purely ab initio values of the refraction coefficient n are computed using our polarizability and literature values of magnetic susceptibility and dielectric virial coefficients. It is shown that n − 1 can be predicted by theory as a function of pressure and temperature with uncertainty of 1 ppm for pressures up to 3 MPa.

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Section: Comparison Of Refractivity Virial Coefficients With Expermentioning

confidence: 53%

Theoretical determination of the polarizability dispersion and the refractive index of helium

et al. 2016

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“…The more recent calculations [45] have, however, resolved [41] a discrepancy between Ref. [32] and an earlier independent quantum mechanical calculation of B ε [33] in favour of the results of Ref. [32]; the difference between the calcula-tions of Refs.…”

Section: Procedures For Determining T From a Single Microwave Scanmentioning

confidence: 85%

“…[32]; the difference between the calcula-tions of Refs. [32] and [33] in the temperature range of the present study is used as an estimate of the uncertainty in the value of B ε . For C ε , insufficient literature data exist to determine temperature dependence, so a temperature-independent value is assumed, derived from the average of the only theoretical calculation (at room temperature) [34] and several experimental results (at various temperatures) [35][36][37][38]; the large uncertainty of C ε comes from the standard deviation of these values, yet contributes little to the uncertainty in (T − T 90 ) at the densities used in the present study (see Table 3).…”

Section: Procedures For Determining T From a Single Microwave Scanmentioning

confidence: 99%

NRC Microwave Refractive Index Gas Thermometry Implementation Between 24.5 K and 84 K

Rourke

2017

Int J Thermophys

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Vous avez des questions?Nous pouvons vous aider. Pour communiquer directement avec un auteur, consultez la première page de la revue dans laquelle son article a été publié afin de trouver ses coordonnées. Si vous n'arrivez pas à les repérer, communiquez avec nous à PublicationsArchive-ArchivesPublications@nrc-cnrc.gc.ca.Access and use of this website and the material on it are subject to the Terms and Conditions set forth at NRC microwave refractive index gas thermometry implementation between 24.5 K and 84 K Rourke, P. M. C. https://publications-cnrc.canada.ca/fra/droits L'accès à ce site Web et l'utilisation de son contenu sont assujettis aux conditions présentées dans le site Abstract The implementation of microwave refractive index gas thermometry at the National Research Council between 24.5 K and 84 K is reported. A new gas-handling system for accurate control and measurement of experimental gas pressure has been constructed and primary thermometry measurements have been performed using a quasi-spherical copper resonator and helium gas at temperatures corresponding to three defining fixed points of the International Temperature Scale of 1990 (ITS-90). These measurements indicate differences between the thermodynamic temperature T and ITS-90 temperature T 90 of (T − T 90 ) = −0.60 ± 0.56 mK at T 90 = 24.5561 K, (T − T 90 ) = −2.0 ± 1.3 mK at T 90 = 54.3584 K, and (T − T 90 ) = −4.0 ± 2.9 mK at T 90 = 83.8058 K. The present results at T 90 = 24.5561 K and T 90 = 83.8058 K agree with previously reported measurements from other primary thermometry techniques of acoustic gas thermometry and dielectric constant gas thermometry, and the result at T 90 = 54.3584 K provides new information in a temperature region where there is a gap in other recent data sets.Keywords Primary thermometry · Thermodynamic temperature · T − T 90 · Polarizing gas thermometry · Refractive index gas thermometry · RIGT 1 IntroductionThe International Temperature Scale of 1990 (ITS-90) [1, 2] is a practical temperature scale used worldwide to approximate thermodynamic temperature T by ITS-90 temperature T 90 . The ITS-90 was created based on the best thermodynamic temperature measurements available in 1990, mainly those performed using the constant-volume gas thermometry (CVGT) technique.Since 1990, however, new measurements have indicated that T 90 deviates from T over a broad temperature range [3,4]. The most accurate (T − T 90 ) measurements in which R = N A k B is the molar gas constant, N A is the Avogadro constant, k B is the Boltzmann constant, T is the thermodynamic temperature, and B ρ , C ρ and D ρ are density virial coefficients. The presence of T in Eq. 4 is the key to experimentally determining the thermodynamic temperature of the gas.

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“…The latter requires the determination of the full manifold of ro-vibrational (both bound and continuum) states supported by the potential energy surface, and of their transition matrix elements. This is a formidable task which has been tackled to date only for two-body systems [31,[34][35][36] and will not be attempted here. B (T ) and B R (!, T ) are the secondorder expansion coefficients of the power series expansions in the density of the Clausius-Mossotti function [30,31,[37][38][39][40] …”

Section: Theorymentioning

confidence: 99%

New basis sets for the evaluation of the CO–Ne van der Waals complex interaction induced electric dipole moment and polarizability surfaces

et al. 2012

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Using the coupled cluster singles and doubles method together with the recently developed LPol-n (n ¼ ds, dl, fs, fl), the aug-pc-2, the SVPD, the TZVPD and Dunning's x-aug-cc-pVXZ basis sets, we calculate the interaction induced electric dipole moment and polarizability of the CO-Ne van der Waals complex. We consider the effect of extending the bases with different sets of mid-bond functions, and after a systematic basis set study carried out at a representative set of intermolecular geometries, we select the aug-cc-pVTZ, the aug-pc-2, the LPol-fs and the TZVPD bases with a set of 3s3p2d1f1g mid-bond functions placed in the middle of the van der Waals bond for the evaluation of the whole interaction induced property surfaces. After having determined the optimal parameters of appropriate analytical functions fitting the interaction induced properties, the resulting surfaces are used in semiclassical calculations of the dielectric and refractivity second virial coefficients of the system. All through this study the results obtained with Dunning's basis set hierarchy and reported in Phys. Chem. Chem. Phys., 11, 9871 (2009) are taken as reference.Keywords: CO-Ne van der Waals complex; basis sets for interaction induced properties; electric dipole moment and polarizability; second virial dielectric and refractivity coefficients

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Second dielectric virial coefficient of helium gas: quantum-statistical calculations from an ab initio interaction-induced polarizability

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Cited by 42 publications

References 25 publications

Theoretical determination of the polarizability dispersion and the refractive index of helium

Theoretical determination of the polarizability dispersion and the refractive index of helium

NRC Microwave Refractive Index Gas Thermometry Implementation Between 24.5 K and 84 K

New basis sets for the evaluation of the CO–Ne van der Waals complex interaction induced electric dipole moment and polarizability surfaces

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