ISSN:
1600-5724
Source:
Crystallography Journals Online : IUCR Backfile Archive 1948-2001
Topics:
Chemistry and Pharmacology
,
Geosciences
,
Physics
Notes:
Several statistical approaches to anharmonic motion are known, but there exists no comparison between different formalisms. Therefore the most common formalisms (potential, Edgeworth and Gram-Charlier expansions and α formalism) are compared with each other in part I of this series of papers. Mathematical shortcomings of the potential and Edgeworth expansions may lead to doubtful interpretations of the corresponding probability densities and the potentials. The a formalism works inefficiently in conventional crystallographic refinement programs; it tends to converge badly and its computation is very time consuming. The best results of all are obtained for the Gram-Charlier expansion, which can be easily expanded to tensors up to sixth rank.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1107/S0567739482001211
