THEORETICAL-STUDY OF MULTIPLE-SCATTERING EFFECTS IN THE X-RAY ABSORPTION-SPECTRA OF IRON-PORPHYRINS

被引：2

作者：

BOHR, F

RUIZLOPEZ, MF

机构：

[1] Laboratoire de Chimie Théorique, URA CNRS 510, Université de Nancy I, 54506 Vandoeuvre les Nancy

来源：

CHEMICAL PHYSICS | 1991年 / 156卷 / 01期

关键词：

D O I：

10.1016/0301-0104(91)87036-U

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：

The X-ray absorption spectrum of a model iron-porphyrin at the metal K-edge has been computed using a formalism based on "local density functional" theory. For the exchange-correlation potential we use either the usual X-alpha approach or an energy dependent functional. Several conformations of the macrocycle have been considered and the absorption coefficient has been interpreted in terms of multiple-scattering (MS) path contributions. MS signals are predicted to be intense up to an order of five but only a few photoelectron paths substantially contribute.

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页码：55 / 61

页数：7

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