Symmetrized multipole analysis of coupled orientation–translation distributions

Kara, M.

doi:10.1107/s0567739482000588

Cited by 3 publications

(5 citation statements)

References 5 publications

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“…Additional parameters to the above mentioned ones have been introduced to allow for correlations between position and orientation of the CBr4 molecule (Press, Grimm, Hüller, 1979). Similar results have been given by Kara (1982). Similar results have been given by Kara (1982).…”

Section: A) Crystal Data and Previous Resultssupporting

confidence: 90%

“…Only the root-meansquare translational amplitude can be compared directly: in the work of Press et al (1979) 0.412(24) and in our case 0.427(9) Ä. Press et al (1979) and Kara (1982) have introduced further parameters to include a translation-rotation coupling. A plot of this distribution is given by Dolling et al (1979): There are large maxima in the <110) directions but no direct explanation is given in which way these distributions are generated by a single molecule.…”

Section: Discussionmentioning

confidence: 94%

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Numerical structure factor calculation of orientationally disordered molecules: Anisotropic librations and reorientation in the plastic phase of CBr₄

Hohlwein¹

1984

Zeitschrift Für Kristallographie - Crystalline Materials

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The structure factor of broad orientational distribution functions is calculated exactly by numerical integration. Neutron diffraction data of CBr 4 in the plastic phase are reanalyzed with the model of anisotropic librations (elliptical in the azimuth φ and Gaussian in the polar angle θ). A final R w of 0.078 is reached with root-mean-square angles of 15.5(7) and 8.5(8) degrees. The large anisotropy is explained with a coupled motion of translation and rotation. In the difference Fourier map a reorientating molecule is detected. Refinement with a population factor ρ for this molecule yields R w = 0.044 and p = 0.13(2). A simple dynamical model for the reorientation process is proposed and compared with inelastic measurements.

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Section: A) Crystal Data and Previous Resultssupporting

confidence: 90%

Section: Discussionmentioning

confidence: 94%

Numerical structure factor calculation of orientationally disordered molecules: Anisotropic librations and reorientation in the plastic phase of CBr₄

Hohlwein¹

1984

Zeitschrift Für Kristallographie - Crystalline Materials

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“…As indicated in the introduction we want to use a description of the orientational p.d.f, which includes a coupling between rotational and translational degrees of freedom (Press, Grimm & Hiiller, 1979;Kara, 1982). The molecular groups are taken as rigid ions.…”

Section: Description Of the Orientational Pdfmentioning

confidence: 99%

“…In other systems with rotating dumb-bell molecules, e.g. NaOH, KOD THE DISORDERED CUBIC PHASE OF RUBIDIUM CYANIDE (Bleif, 1978;Kara, 1982), rather similar questions arise.…”

Section: Introductionmentioning

confidence: 99%

“…In the present case a concept has been used which takes an angle-independent p.d.f, as a starting point. Deviations from complete disorder, that is a modulation of the density distribution, are introduced by symmetry-allowed surface harmonics (Kurki-Suonio, 1967;Seymour & Pryor, 1970;Press & H/iller, 1973;Dolling, Powell & Sears, 1979;Press, Grimm & H/iller, 1979;Kara, 1982;Kara & Kurki-Suonio, 1981). This choice is guided by the wish to select a model adapted to the dynamical properties of the crystal with a minimum number of variable parameters.…”

Section: Introductionmentioning

confidence: 99%

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Structure analysis of the disordered cubic phase of rubidium cyanide

Ehrhardt¹,

Press²,

Heger³

1983

Acta Crystallogr Sect B

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Numerical structure factor calculation of orientationally disordered molecules: Anisotropic librations and reorientation in the plastic phase of CBr₄

Hohlwein¹

1984

Zeitschrift für Kristallographie

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Symmetrized multipole analysis of coupled orientation–translation distributions

Cited by 3 publications

References 5 publications

Numerical structure factor calculation of orientationally disordered molecules: Anisotropic librations and reorientation in the plastic phase of CBr₄

Numerical structure factor calculation of orientationally disordered molecules: Anisotropic librations and reorientation in the plastic phase of CBr₄

Structure analysis of the disordered cubic phase of rubidium cyanide

Numerical structure factor calculation of orientationally disordered molecules: Anisotropic librations and reorientation in the plastic phase of CBr₄

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Symmetrized multipole analysis of coupled orientation–translation distributions

Cited by 3 publications

References 5 publications

Numerical structure factor calculation of orientationally disordered molecules: Anisotropic librations and reorientation in the plastic phase of CBr4

Numerical structure factor calculation of orientationally disordered molecules: Anisotropic librations and reorientation in the plastic phase of CBr4

Structure analysis of the disordered cubic phase of rubidium cyanide

Numerical structure factor calculation of orientationally disordered molecules: Anisotropic librations and reorientation in the plastic phase of CBr4

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Numerical structure factor calculation of orientationally disordered molecules: Anisotropic librations and reorientation in the plastic phase of CBr₄

Numerical structure factor calculation of orientationally disordered molecules: Anisotropic librations and reorientation in the plastic phase of CBr₄

Numerical structure factor calculation of orientationally disordered molecules: Anisotropic librations and reorientation in the plastic phase of CBr₄