Issue |
J. Phys. IV France
Volume 7, Number C2, Avril 1997
Proceedings of the 9th International Conference on X-Ray Absorption Fine Structure
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Page(s) | C2-125 - C2-129 | |
DOI | https://doi.org/10.1051/jp4/1997110 |
J. Phys. IV France 7 (1997) C2-125-C2-129
DOI: 10.1051/jp4/1997110
EXAFS Cumulants and Interatomic Potentials
T. Yokoyama, Y. Yonamoto, K. Kobayashi and T. OhtaDepartment of Chemistry, Graduate School of Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113, Japan
Abstract
Tbmperature dependent EXAFS spectra of simple linear, octahedral and tetrahedral molecules have systematically been
analyzed for the first and higher nearest neighbor (NN) shells including multiple-scattering contributions. The interatomic distances
and the second-order cumulants obtained are in excellent agreement with the values given by the crystallographic and vibrational
data, and the third-order cumulants have been estimated successfully. The stretching and bending anharmonic force constants have
consequently been determined. The contribution of the stretching and bending force constants to the cumulants of higher NN shells
was found to depend noticeably on molecular geometry. The dynamical effect of the scattering amplitude was also discussed.
© EDP Sciences 1997