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

Boland, John J. and Baldeschwieler, John D. (1984) The effect of thermal vibrations on extended x-ray absorption fine structure. I. Journal of Chemical Physics, 80 (7). pp. 3005-3015. ISSN 0021-9606. doi:10.1063/1.447135.

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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.

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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.
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Caltech Arthur Amos Noyes Laboratory Department of Chemistry6817
Issue or Number:7
Classification Code:61.05.C-, 78.70.Dm, 34.80.Bm
Record Number:CaltechAUTHORS:20120629-114413977
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Official Citation:The effect of thermal vibrations on extended x‐ray absorption fine structure. I John J. Boland and John D. Baldeschwieler J. Chem. Phys. 80, 3005 (1984);
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:32205
Deposited By: Ruth Sustaita
Deposited On:02 Jul 2012 15:55
Last Modified:09 Nov 2021 21:25

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