Thermal ellipsoid

In crystallography, thermal ellipsoids, more formally termed atomic displacement parameters or anisotropic displacement parameters, are ellipsoids used to indicate the magnitudes and directions of the thermal vibration of atoms in crystal structures. Since the vibrations are usually anisotropic (different magnitudes in different directions in space), an ellipsoid is a convenient way of visualising the vibration and therefore the symmetry and time averaged position of an atom in a crystal. Their theoretical framework was introduced by D. W. J. Cruickshank in 1956 and the concept was popularized through the program ORTEP (Oak Ridge Thermal-Ellipsoid Plot Program), first released in 1965.^[4]

Thermal ellipsoids can be defined by a tensor, a mathematical object which allows the definition of magnitude and orientation of vibration with respect to three mutually perpendicular axes. The three principal axes of the thermal vibration of an atom are denoted $U_{1}$ , $U_{2}$ , and $U_{3}$ , and the corresponding thermal ellipsoid is based on these axes. The size of the ellipsoid is scaled so that it occupies the space in which there is a particular probability of finding the electron density of the atom. The particular probability is usually 50%.^[5]

References

^ Angshuman R. Choudhury, Kabirul Islam, Michael T. Kirchner, Goverdhan Mehta & Tayur N. Guru Row, 2004, "In situ cryocrystallization of diphenyl ether: C−H···π mediated polymorphic forms," J. Am. Chem. Soc., 126(39), pp 12274–12275, DOI: 10.1021/ja046134k, see [1] accessed 23 June 2105.
^ Lehmann, John F.; Riedel, Sebastian; Schrobilgen, Gary J. (2008). "Behavior of BrO3F and ClO3F Toward Strong Lewis Acids and the Characterization of [XO2][SbF6] (X = Cl, Br) by Single Crystal X-ray Diffraction, Raman Spectroscopy, and Computational Method". Inorganic Chemistry. 47 (18): 8343–8356. doi:10.1021/ic800929h. PMID 18700751.
^ K. O. Christe; C. J. Schack (1976). Harry Julius Emeléus, A. G. Sharpe (ed.). Chlorine Oxyfluorides. Advances in Inorganic Chemistry and Radiochemistry, Volume 18. Academic Press. pp. 319–399, esp. p. 357f. ISBN 978-0-12-023618-3. Retrieved 23 June 2015.
^ "ORTEP". www.umass.edu. Retrieved 2022-04-21.
^ Massa, Werner (2004). Crystal Structure Determination (2nd ed.). Springer-Verlag. pp. 35–37. ISBN 978-3540206446.

[1] Angshuman R. Choudhury, Kabirul Islam, Michael T. Kirchner, Goverdhan Mehta & Tayur N. Guru Row, 2004, "In situ cryocrystallization of diphenyl ether: C−H···π mediated polymorphic forms," J. Am. Chem. Soc., 126(39), pp 12274–12275, DOI: 10.1021/ja046134k, see [1] accessed 23 June 2105.

[2] Lehmann, John F.; Riedel, Sebastian; Schrobilgen, Gary J. (2008). "Behavior of BrO3F and ClO3F Toward Strong Lewis Acids and the Characterization of [XO2][SbF6] (X = Cl, Br) by Single Crystal X-ray Diffraction, Raman Spectroscopy, and Computational Method". Inorganic Chemistry. 47 (18): 8343–8356. doi:10.1021/ic800929h. PMID 18700751.

[3] K. O. Christe; C. J. Schack (1976). Harry Julius Emeléus, A. G. Sharpe (ed.). Chlorine Oxyfluorides. Advances in Inorganic Chemistry and Radiochemistry, Volume 18. Academic Press. pp. 319–399, esp. p. 357f. ISBN 978-0-12-023618-3. Retrieved 23 June 2015.

[4] "ORTEP". www.umass.edu. Retrieved 2022-04-21.

[5] Massa, Werner (2004). Crystal Structure Determination (2nd ed.). Springer-Verlag. pp. 35–37. ISBN 978-3540206446.

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See also

References