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Molecular Motion by Refinement of TLS Matrices from High Resolution Laboratory Powder Diffraction Data: Implementation in the Program TOPAS and Application to Crystalline Naphthalene

Refinement of T, L and S matrices for modeling thermal motion of rigid bodies from (X-ray or neutron) powder diffraction data has been implemented through scripting language in the program TOPAS. The implementation has been tested on a series of variable temperature X-ray diffraction data of naphthalene. The procedure seems to be stable in the case of naphthalene but comparison with single crystal neutron diffraction data shows only approximate correspondence.

powder diffraction ; thermal motion ; rigid body ; TLS formalism ; naphthalene

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