Is there a common orientational order for the liquid phase of tetrahedral molecules?

Rey, Rossend

doi:10.1063/1.3204467

Cited by 20 publications

(40 citation statements)

References 43 publications

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“…Generally speaking, distance-dependent probabilities of each class follow the regular characteristics shown for perfect tetrahedral [12,17] and for CBr 4−x Cl x type molecules [18,32,19] (neglecting the differences between Cl and Br atoms). The first maxima for the classes follow each other from the closely contacting 3:3 pairs at the intermolecular CC cutoff distance through 2:3 (5.4 Å), 2:2 (6 Å), 1:3 (6.2 Å) and 2:1 (7.2 Å) to the 1:1 (about 7.4-7.7 Å) correlations.…”

Section: Orientational Correlationsmentioning

confidence: 85%

Structure determination of liquid carbon tetrabromide via a combination of x-ray and neutron diffraction data and Reverse Monte Carlo modelling

Temleitner

2014

Journal of Molecular Liquids

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In order to reveal the atomic level structure of liquid carbon tetrabromide, a new synchrotron x-ray diffraction measurement, over a wide momentum transfer (Q-)range, has been performed. These x-ray data have been interpreted together with a neutron diffraction dataset, measured earlier, using the reverse Monte Carlo method. The structure is analysed on the basis of partial radial distribution functions and distance dependent orientational correlation functions. Orientational correlations behave similarly to other carbon tetrahalides. Moreover, the information content of the new x-ray diffraction data set, and in particular, of the varying Q-range, is also discussed.Only very small differences have been found between results of calculations that apply one single experimental structure factor and the ones that use both x-ray and neutron diffraction data: the latter showed slightly more ordered carbon-carbon radial distribution function, which resulted in seemingly more ordered orientational correlations between pairs of molecules. Neither the extended Q-range, nor the application of local invariance constraints yielded significant new information. For providing a simple reference system, a hard sphere model has also been created that can describe most of the partial radial distribution functions and orientational correlations of the real system at a semiquantitative level.

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Section: Orientational Correlationsmentioning

confidence: 85%

Structure determination of liquid carbon tetrabromide via a combination of x-ray and neutron diffraction data and Reverse Monte Carlo modelling

Temleitner

2014

Journal of Molecular Liquids

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“…Tetrahalomethanes with T d molecular symmetry have been the subject of many experimental and computational studies [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17] . Compounds with lower symmetry (C 3v or C 2v ) have attracted so far some attention from the experimental groups 12,[18][19][20] , but very little work has been done from a computational point of view.…”

Section: Introductionmentioning

confidence: 99%

The plastic and liquid phases of CCl3Br studied by molecular dynamics simulations

Caballero

Zuriaga

Carignano

et al. 2012

The Journal of Chemical Physics

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We present a molecular dynamics study of the liquid and plastic crystalline phases of CCl 3 Br. We investigated the short-range orientational order using a recently developed classification method and we found that both phases behave in a very similar way. The only differences occur at very short molecular separations, which are shown to be very rare. The rotational dynamics was explored using time correlation functions of the molecular bonds. We found that the relaxation dynamics corresponds to an isotropic diffusive mode for the liquid phase, but departs from this behavior as the temperature is decreased and the system transitions into the plastic phase.

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“…Refs. [41,42,43,44,45]). Similar behaviour was observed in the plastic crystalline phases of the corresponding materials [25,44].…”

Section: Angular and Orientational Correlationsmentioning

confidence: 99%

The origin of diffuse scattering in crystalline carbon tetraiodide

Temleitner¹,

Pusztai²

2013

J. Phys.: Condens. Matter

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Total scattering neutron powder diffraction measurements were performed on the tetragonal phase (a=6.4202(5) Å, c=9.5762(12) Å) of CI4. The experiments were followed by reverse Monte Carlo (for powder diffraction) modelling. Detailed analyses of the resulting particle configurations revealed that the observed diffuse scattering originates from the libration of the molecules. By examining the partial radial distribution functions a distinct carbon-iodine peak at 4.5 Å is found, which appears as a consequence of corner-to-face mutual alignment of two molecules. The occurrence of edge-to-edge alignments is also significant within the first carbon-carbon coordination shell.

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Is there a common orientational order for the liquid phase of tetrahedral molecules?

Cited by 20 publications

References 43 publications

Structure determination of liquid carbon tetrabromide via a combination of x-ray and neutron diffraction data and Reverse Monte Carlo modelling

Structure determination of liquid carbon tetrabromide via a combination of x-ray and neutron diffraction data and Reverse Monte Carlo modelling

The plastic and liquid phases of CCl3Br studied by molecular dynamics simulations

The origin of diffuse scattering in crystalline carbon tetraiodide

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