A neutron diffraction study of xylitol: derivation of mean square internal vibrations for H atoms from a rigid-body description

Madsen, A.Ø.; Mason, S.; Larsen, S.

doi:10.1107/S010876810301557X

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 2
PEANUT (Hummel et al., 1990

) plots of RMSD surfaces for xylitol RMSDs scaled up by 1.54. (a) Neutron experiment TLS refinement difference surface (U_obs-U_calc). (b) Geometry-optimized configuration showing the mean-square displacements corresponding to the vibrational frequencies calculated by Gaussian98 (Frisch et al., 1998

). (c) H atoms: theoretical mean-square displacements transformed to the crystal geometry, C and O atoms: total experimental mean-square displacements.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 59| Part 5| September 2003| Pages 653-663

doi:10.1107/S010876810301557X

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