Fe L-edge X-ray absorption spectra of Fe(II) polypyridyl spin crossover complexes from time-dependent density functional theory

Journal of Physical Chemistry A

Volumn 117, Issue 51, 2013, Pages 14075-14085

  Hua, Weijie ^a   Tian, Guangjun ^a   Fronzoni, Giovanna ^b   Li, Xin ^a   Stener, Mauro ^b   Luo, Yi ^a,c  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^b UNIVERSITY OF TRIESTE   (Italy)

^c UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

[No Author keywords available]

Indexed keywords

BIOLOGICAL COMPOUNDS; ELECTRONIC SPECTRUM; FINE-STRUCTURE SPECTROSCOPY; LOW-FREQUENCY MODES; SPIN-CROSSOVER COMPLEXES; STRUCTURE AND DYNAMICS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; X-RAY ABSORPTION SPECTRUM;

DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; HYDRAULIC STRUCTURES; MOLECULAR DYNAMICS;

IRON COMPOUNDS;

EID: 84891411033     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp408776p     Document Type: Article

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