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Isotopic effects in Debye-Waller factor and in EXAFS studied based on anharmonic correlated Einstein model
Radiation Physics and Chemistry ( IF 2.9 ) Pub Date : 2021-03-01 , DOI: 10.1016/j.radphyschem.2020.109263
Nguyen Van Hung , Nguyen Ba Duc , Dinh Quoc Vuong , Tong Sy Tien , Nguyen Cong Toan

Abstract Isotopic effects in Debye-Waller factor and in extended X-ray absorption fine structure (EXAFS) have been studied. The studies are succeeded based on anharmonic correlated Einstein model for isotopes derived for providing analytical expressions of cumulants containing isotopic effects and for application of these cumulants to EXAFS of isotopes. Advantageous development here is creation of a method giving not only the isotopic effects but also the considered quantities only from second cumulant. The model is simplified by using one-dimension with taking many-body effects into account based on including nearest neighbor contributions to vibrations between absorber and backscatterer isotopic atoms. Morse potential is assumed to describe single-pair isotopic atomic interaction. Isotopic effects evidenced in cumulants, EXAFS spectra and their Fourier transform magnitudes of Ni isotopes calculated by present theory are found to be in good similarity to those obtained in experimental results of 70Ge and 76Ge.

中文翻译:

基于非谐相关爱因斯坦模型研究的德拜-沃勒因子和 EXAFS 中的同位素效应

摘要 已经研究了德拜-沃勒因子和扩展 X 射线吸收精细结构 (EXAFS) 中的同位素效应。这些研究是基于非谐相关爱因斯坦模型得出的,用于提供包含同位素效应的累积量的分析表达式,并将这些累积量应用于同位素的 EXAFS。这里的有利发展是创建一种方法,不仅可以提供同位素效应,还可以提供仅来自第二累积量的考虑量。该模型通过使用一维并基于包括对吸收体和背向散射体同位素原子之间振动的最近邻贡献考虑多体效应来简化。莫尔斯势被假定为描述单对同位素原子相互作用。在累积量中证明的同位素效应,
更新日期:2021-03-01
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