Thermal motion analysis in o‐terphenyl: a lattice‐dynamical approach
Thermal motion analysis in o‐terphenyl: a lattice‐dynamical approach
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邻三联苯的热运动分析：晶格动力学方法
DOI：
10.1107/s0108767385000770
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发表时间：
1985
期刊：
影响因子：
--
通讯作者：
G. Filippini
中科院分区：
文献类型：
--
作者：
C. M. Gramaccioli;G. Filippini
A 'non-rigid' harmonic lattice-dynamical model has been used for calculating thermal motion in crystals of o-terphenyl. For this purpose, empirical internal and external force fields, derived from a series of other aromatic hydrocarbons have been employed. The agreement between calculated anisotropic temperature factors and corresponding neutron-diffraction data is excellent (10%); it becomes decidedly worse if intramolecular van der Waals interactions are neglected in our model. Bond-length corrections for the general case of non-rigid thermal motion are made: the differences with respect to the 'ordinary' rigid-body model are particularly evident for the C-H bonds.
