The structural second virial coefficient

Powles, J.G.; Dore, John C.; Deraman, Mohamad; Osae, E.K.

doi:10.1080/00268978300102881

Cited by 20 publications

(7 citation statements)

References 15 publications

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“…For SF6, two 28-7 Lennard-Jones potentials due to McCoubrey and Singh [14] and Powles et al [15] were available. Neumann [16] had developed a numerical potential to which we fitted an analytic expression of the HFD form: have developed modern potentials in the M3SV form [17,18].…”

Section: Calculation Of Spectramentioning

confidence: 99%

Perturber dependence of the collision-induced light scattering by SF₆and CF₄

El‐Sheikh

Tabisz

1989

Molecular Physics

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The two-body collision-induced light scattering spectra of pure SF 6 and CF4 and of their mixtures with inert gases have been measured at 295 K. The data were compared with calculations of the spectral profiles. These comparisons enabled: (i) the testing of a scaling law for the pair polarizability anisotropy responsible for the purely translational scattering; (ii) the determination of refined values for the magnitudes of the dipole-octopole polarizability ((10-7 + 2) x 10 -s~ m 5) of SF 6 and of the dipole-quadrupole ((2.5 + 0.3) x 10-4~ 4) and dipole--octopole ((2.5 + 0.3) x 10-S~ 5) polarizabilities of CF4; and (iii) the assessment of the suitability of available intermolecular potentials for describing the interaction leading to the scattering, particularly for SF6-SF 6 , SF6-Kr and CF4-Ar.

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Section: Calculation Of Spectramentioning

confidence: 99%

Perturber dependence of the collision-induced light scattering by SF₆and CF₄

El‐Sheikh

Tabisz

1989

Molecular Physics

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“…Neutron scattering by oxygen gas 559 where g is the coherent scattering length for oxygen, c~i) and ill) are detector constants and d is the molecular internuclear distance ; m n is the neutron mass and the effective mass of the scattering centres is given by table 1 with other constants from the experiment. The finite aperture of the detector defines the effective resolution for the measurements and a convolution correction [2] is applied to the theoretical cross-section before it is compared with the observation. In this case the corrections are small over the whole Q-range and have only a minor effect at low Q-values.…”

Section: Experimental Procedures and Data Analysismentioning

confidence: 99%

“…In a series of previous papers [1][2][3] the coherent neutron scattering distribution has been studied for several molecular species in the gas phase. These have primarily concerned the investigation of intermolecular interactions at low density through measurement of the structural second virial coefficient B2( Q, T).…”

Section: Introductionmentioning

confidence: 99%

Neutron scattering by oxygen gas and the magnetic form-factor of the oxygen molecule

et al. 1984

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Neutron scattering by oxygen gas at 100 bar has been measured. The observed differential cross-section at high Q-values is fitted to a form-factor dependent on the molecular geometry. At lower Q-values there are coherent contributions from intermolecular and magnetic correlations. Molecular dynamics calculations are used to estimate the nuclear part so that the magnetic form-factor can be determined for an isolated molecule. The results for the magnetic form-factor are in satisfactory agreement with the predictions of Kleiner except at very low Q-values.

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“…In the plastic crystalline state, fluorine atoms are oriented along the lattice directions with higher probability. In C 60 , local order in the first and second coordination shells is determined quantitatively for three force fields.The gaseous, liquid, and supercritical fluid states have triggered only a few diffraction studies 22,23 . MD simulations are compared to experimental properties on these phases by Dellis and Samios 24 , using potential sets optimized for describing supercritical fluid 23 and crystalline phases 13,25 .…”

mentioning

confidence: 99%

“…The gaseous, liquid, and supercritical fluid states have triggered only a few diffraction studies 22,23 . MD simulations are compared to experimental properties on these phases by Dellis and Samios 24 , using potential sets optimized for describing supercritical fluid 23 and crystalline phases 13,25 .…”

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A generalized scheme for characterizing orientational correlations in condensed phases of high symmetry molecules: SF$_6$ and C$_{60}$

Temleitner

2021

Preprint

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The orientational correlation scheme introduced earlier for tetrahedral molecules is extended for being able to classify orientational correlations between pairs of high symmetry molecules. It is based on the number of corner atoms of each molecule found within the orientation cones and provides the probability of 6 orientation groups versus the centrecentre distance. The apex of the orientation cone coincides with the molecular centre and the axis points towards the other centre, while the apex angle is chosen, that the average coordination number of the corner atoms inside would be 2. The method is applicable to molecules whose corner atoms are spaced evenly and only 1, 2, or 3 corner atoms must be found inside the cone. To demonstrate the applicability of the method, the plastic crystalline phase of the truncated icosahedral shaped C 60 molecules and the octahedral-shaped SF 6 molecules in its gaseous, supercritical fluid, liquid and plastic crystalline phases have been modeled using classical molecular dynamics. For SF 6 , after the best performing forcefield, in terms of the density and the total scattering structure factor, was found, orientational correlations have been analyzed. In the non-crystalline phases, close contact orientation and medium-range order regions could be identified. While the former is invariant to the changes of the density, the latter showed longer-ranged correlations as density raised. In the plastic crystalline state, fluorine atoms are oriented along the lattice directions with higher probability. In C 60 , local order in the first and second coordination shells is determined quantitatively for three force fields.The gaseous, liquid, and supercritical fluid states have triggered only a few diffraction studies 22,23 . MD simulations are compared to experimental properties on these phases by Dellis and Samios 24 , using potential sets optimized for describing supercritical fluid 23 and crystalline phases 13,25 . Strauss et al. 23 used RMC modelling, and their description was focused on atomic RDFs. According to my best knowledge, there has not been any investigation performed yet that would take into

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The structural second virial coefficient

Cited by 20 publications

References 15 publications

Perturber dependence of the collision-induced light scattering by SF₆and CF₄

Perturber dependence of the collision-induced light scattering by SF₆and CF₄

Neutron scattering by oxygen gas and the magnetic form-factor of the oxygen molecule

A generalized scheme for characterizing orientational correlations in condensed phases of high symmetry molecules: SF$_6$ and C$_{60}$

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The structural second virial coefficient

Cited by 20 publications

References 15 publications

Perturber dependence of the collision-induced light scattering by SF6and CF4

Perturber dependence of the collision-induced light scattering by SF6and CF4

Neutron scattering by oxygen gas and the magnetic form-factor of the oxygen molecule

A generalized scheme for characterizing orientational correlations in condensed phases of high symmetry molecules: SF$_6$ and C$_{60}$

Contact Info

Product

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Perturber dependence of the collision-induced light scattering by SF₆and CF₄

Perturber dependence of the collision-induced light scattering by SF₆and CF₄