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research article

Generalized Bessel Functions in Incommensurate Structure Analysis

Paciorek, W. A.
•
Chapuis, G.  
1994
Acta Crystallographica - Section a - Foundations of Crystallography

The analysis of incommensurate structures is computationally more difficult than that of normal ones. This is mainly a result of the structure-factor expression, which involves numerical integrations or infinite series of Bessel functions. Both approaches have been implemented in existing computer programs. Compact analytical expressions are known for special cases only. Recently, a new theory of generalized Bessel functions has been developed. The number of theoretical results and applications is increasing rapidly. Numerical properties and algorithms are being studied. A possible application of the generalized Bessel functions for incommensurate structure analysis is proposed. These functions can be used to derive analytical expressions for structure factors and all partial derivatives for a wide class of incommensurate crystals. The existing programs can be improved by taking into account some interesting numerical and analytical properties of these new functions, like recurrence relations, analytical expressions for derivatives, generating functions and integral representations. A new class of special functions, suitable for dealing with incommensurate structures in a more analytical way, is emerging. [References: 24]

  • Details
  • Metrics
Type
research article
DOI
10.1107/S0108767393008037
Author(s)
Paciorek, W. A.
Chapuis, G.  
Date Issued

1994

Published in
Acta Crystallographica - Section a - Foundations of Crystallography
Volume

50

Issue

Part 2

Start page

194

End page

203

Subjects

Modulated molecular-crystals

•

Refinement.

•

Physical chemistry/chemical physics.

Note

Mar 1

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCR  
Available on Infoscience
March 7, 2006
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/227291
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