Welcome to the new version of CaltechAUTHORS. Login is currently restricted to library staff. If you notice any issues, please email coda@library.caltech.edu
Published April 1, 1984 | Published
Journal Article Open

The effect of thermal vibrations on extended x-ray absorption fine structure. I


The form of the Debye–Waller factor in EXAFS is discussed in detail, and an expression is obtained for this factor in a general three‐atom system of C_s symmetry. The normal modes which contribute to the Debye–Waller factors for each scattering path are dependent on the symmetry of the system. A series of model three‐atom systems with C_(2v) symmetry are studied and the Debye–Waller factors as a function of the bridging angle are discussed for each of these systems. The temperature dependence of the Debye‐Waller factor for each scattering path is also studied. In a system of C_(2v) symmetry, approximating the double and triple scattering Debye–Waller factors by the second shell single scattering factor is shown to be strictly valid only for a system close to linearity. The error due to this approximation is dependent upon the amplitude of the individual scattering paths and is shown to increase with temperature. When the single scattering contribution is unimportant, there is shown to exist a temperature where the above approximation is exact.

Additional Information

© 1984 American Institute of Physics. Received 18 April 1983; accepted 21 December 1983. The authors wish to thank Dr. Folim G. Halaka for advice and many helpful discussions. National Science Foundation (Grant No. CHE12589) for their financing the research. Contribution No. 6817 from the Arthur Amos Noyes Laboratory of the Department of Chemistry, California Institute of Technology, Pasadena, California 91125.

Attached Files

Published - BOLjcp84a.pdf


Files (751.1 kB)
Name Size Download all
751.1 kB Preview Download

Additional details

August 19, 2023
October 17, 2023