EXAFS calculations using Debye-Waller factors deduced from inelastic neutron scattering

被引：0
|
作者：
Hanham, ML [1 ]
Pettifer, RF [1 ]
机构：
[1] Univ Warwick, Dept Phys, Coventry CV4 7AL, W Midlands, England
来源：
NEUTRONS AND NUMERICAL METHODS-N(2)M | 1999年 / 479卷
关键词：
D O I：
10.1063/1.59462
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
An EXAFS calculation has been performed for the zinc tetraimidazole molecular cluster, which includes thermal damping corrections established from inelastic neutron scattering. Analytic expressions for the damping factors involving multiple scattering path variances are discussed and some variances shown. Explicit calculation of thermal parameters enables a quantitive comparison between experiment and theory to be carried out, without the need for fitting. For one particular code (FEFF6), differences between theory and experiment are evident.
引用
收藏
页码：167 / 171
页数：5
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