Transport and relaxation properties of isotopomeric hydrogen–helium binary mixtures. II. HD, D<sub>2</sub>, T<sub>2</sub>–He mixtures

McCourt, Frederick R. W.; Weir, D.; Thachuk, Mark; Clark, Gregory B.

doi:10.1080/00268970412331292722

Cited by 7 publications

(1 citation statement)

References 50 publications

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“…Utilization of the formulas given in Ref. 68,69,[72][73][74] Indeed, a significant difference between the values for ␣ T calculated using the monatomic mixture formula 43,70 and the full thermal diffusion factor formula of Ref. 68,69,[72][73][74] Indeed, a significant difference between the values for ␣ T calculated using the monatomic mixture formula 43,70 and the full thermal diffusion factor formula of Ref.…”

Section: The Thermal Diffusion Factormentioning

confidence: 99%

An exchange-Coulomb model potential energy surface for the Ne–CO interaction. II. Molecular beam scattering and bulk gas phenomena in Ne–CO mixtures

Dham

McBane

McCourt

et al. 2010

The Journal of Chemical Physics

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Four potential energy surfaces are of current interest for the Ne-CO interaction. Two are high-level fully ab initio surfaces obtained a decade ago using symmetry-adapted perturbation theory and supermolecule coupled-cluster methods. The other two are very recent exchange-Coulomb (XC) model potential energy surfaces constructed by using ab initio Heitler-London interaction energies and literature long range dispersion and induction energies, followed by the determination of a small number of adjustable parameters to reproduce a selected subset of pure rotational transition frequencies for the (20)Ne-(12)C(16)O van der Waals cluster. Testing of the four potential energy surfaces against a wide range of available experimental microwave, millimeter-wave, and mid-infrared Ne-CO transition frequencies indicated that the XC potential energy surfaces gave results that were generally far superior to the earlier fully ab initio surfaces. In this paper, two XC model surfaces and the two fully ab initio surfaces are tested for their abilities to reproduce experiment for a wide range of nonspectroscopic Ne-CO gas mixture properties. The properties considered here are relative integral cross sections and the angle dependence of rotational state-to-state differential cross sections, rotational relaxation rate constants for CO(v=2) in Ne-CO mixtures at T=296 K, pressure broadening of two pure rotational lines and of the rovibrational lines in the CO fundamental and first overtone transitions at 300 K, and the temperature and, where appropriate, mole fraction dependencies of the interaction second virial coefficient, the binary diffusion coefficient, the interaction viscosity, the mixture shear viscosity and thermal conductivity coefficients, and the thermal diffusion factor. The XC model potential energy surfaces give results that lie within or very nearly within the experimental uncertainties for all properties considered, while the coupled-cluster ab initio surface gives results that agree similarly well for all but one of the properties considered. When the present comparisons are combined with the ability to give accurate spectroscopic transition frequencies for the Ne-CO van der Waals complex, only the XC potential energy surfaces give results that agree well with all extant experimental data for the Ne-CO interaction.

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Section: The Thermal Diffusion Factormentioning

confidence: 99%

An exchange-Coulomb model potential energy surface for the Ne–CO interaction. II. Molecular beam scattering and bulk gas phenomena in Ne–CO mixtures

Dham

McBane

McCourt

et al. 2010

The Journal of Chemical Physics

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Testing the ab initio quantum‐scattering calculations for the D₂–He benchmark system with stimulated Raman spectroscopy

Martínez

Bermejo

Thibault

et al. 2018

J Raman Spectroscopy

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This work presents a comparison between experimental and calculated values for the collisional line broadenings and shifts of the S0(0), S0(1), and S0(2) lines of the rotational Raman spectrum of D2 perturbed by He at 77, 195, and 300 K. The pure rotational Raman spectra were obtained by means of a stimulated Raman spectroscopy experimental setup. Close coupling dynamical calculations were performed on the most recent ab initio H2–He potential energy surface. The resulting scattering matrix elements implemented in the general Hess method allow us to provide pressure broadening, pressure shifting, and Dicke coefficients from 10 to 400 K. Experimental and calculated values agree well with each other.

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Molecular reorientation of CD₄in gas‐phase mixtures

Horst

Jameson

2006

Magnetic Reson in Chemistry

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Spin-lattice relaxation times were measured for the deuterons in CD(4) in pure gas and in mixtures with the following buffer gases: Ar, Kr, Xe, HCl, N(2), CO, CO(2), CF(4), and SF(6). Effective collision cross sections sigma(theta, 2) for the molecular reorientation of CD(4) in collisions with these ten molecules are obtained as a function of temperature. These cross sections are compared with the corresponding cross sections sigma(J) obtained from (1)H spin-rotation relaxation in mixtures of CH(4) with the same set of buffer gases. Various classical reorientation models typically applied in liquids predict different ratios of the reduced correlation times for the reorientation of spherical tops. The Langevin model comes closest to predicting the magnitude of the sigma(theta, 2)/sigma(J) ratio that we obtain for CD(4).

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Transport and relaxation properties of isotopomeric hydrogen–helium binary mixtures. II. HD, D₂, T₂–He mixtures

Cited by 7 publications

References 50 publications

An exchange-Coulomb model potential energy surface for the Ne–CO interaction. II. Molecular beam scattering and bulk gas phenomena in Ne–CO mixtures

An exchange-Coulomb model potential energy surface for the Ne–CO interaction. II. Molecular beam scattering and bulk gas phenomena in Ne–CO mixtures

Testing the ab initio quantum‐scattering calculations for the D₂–He benchmark system with stimulated Raman spectroscopy

Molecular reorientation of CD₄in gas‐phase mixtures

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Transport and relaxation properties of isotopomeric hydrogen–helium binary mixtures. II. HD, D2, T2–He mixtures

Cited by 7 publications

References 50 publications

An exchange-Coulomb model potential energy surface for the Ne–CO interaction. II. Molecular beam scattering and bulk gas phenomena in Ne–CO mixtures

An exchange-Coulomb model potential energy surface for the Ne–CO interaction. II. Molecular beam scattering and bulk gas phenomena in Ne–CO mixtures

Testing the ab initio quantum‐scattering calculations for the D2–He benchmark system with stimulated Raman spectroscopy

Molecular reorientation of CD4in gas‐phase mixtures

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Transport and relaxation properties of isotopomeric hydrogen–helium binary mixtures. II. HD, D₂, T₂–He mixtures

Testing the ab initio quantum‐scattering calculations for the D₂–He benchmark system with stimulated Raman spectroscopy

Molecular reorientation of CD₄in gas‐phase mixtures