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Theory of extended x-ray absorption fine structure: Single and multiple scattering formalisms

Boland, John J. and Crane, Stepohen E. and Baldeschwieler, John D. (1982) Theory of extended x-ray absorption fine structure: Single and multiple scattering formalisms. Journal of Chemical Physics, 77 (1). pp. 142-153. ISSN 0021-9606. doi:10.1063/1.443662.

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A generalized formalism for the EXAFS effect is presented. The full T operator in the Lippmann–Schwinger equation is expanded and the first term and part of the second term are seen to effectively correspond to single scattering EXAFS processes. The latter term includes secondary scattering by the absorber, and within this formalism it is this term that introduces the central atom phase shift. The expression obtained for the single scattering problem is identical with that found by other investigators. A solution to the general EXAFS problem involving an absorbing atom and two neighboring atoms is also presented. The expression differs from that previously reported [B. K. Teo, J. Am. Chem. Soc. 103, 3990 (1981)]. Multiple scattering is seen to contribute increasingly to the EXAFS as the three atoms approach colinearity. Both the amplitude and frequency of the multiple scattering components are functions of the geometry of the system. The model systems studied indicate that, in many cases, multiple scattering effects must be considered in the analysis of non-nearest-neighbor shells. The theory may readily be extended to systems and scattering paths of arbitrary complexity.

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Additional Information:Copyright © 1982 American Institute of Physics. Received 9 November 1981; accepted 17 March 1982. The authors wish to thank Dr. Ronald C. Gamble for encouragement and numerous helpful discussions. This is contribution no. 6448 from the Arthur Amos Noyes Laboratory of Chemical Physics. Research supported National Science Foundation Grant No. CHE79-18401 and National Institutes of Health Grant No. GM21111-09.
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National Science FoundationCHE79-18401
National Institutes of HealthGM21111-09
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Arthur Amos Noyes Laboratory o/Chemical Physics6448
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Deposited On:22 Jul 2008 18:38
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