Prediction of iron K-edge absorption spectra using time-dependent density functional theory

Journal of Physical Chemistry A

Volumn 112, Issue 50, 2008, Pages 12936-12943

  DeBeer George, Serena ^a   Petrenko, Taras ^b   Neese, Frank ^b  

^a SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

^b UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; EDGE FEATURES; EXPERIMENTAL DATUMS; FERRIC COMPLEXES; FUNCTIONAL APPROACHES; MODEL COMPLEXES; QUADRUPOLE; RELATIVISTIC EFFECTS; SPECTRAL TRANSITIONS;

ABSORPTION; ELECTROMAGNETIC WAVE ABSORPTION; ENERGY ABSORPTION; EXPERIMENTS; IRON; IRON COMPOUNDS; SOLVATION; SPIN DYNAMICS;

DENSITY FUNCTIONAL THEORY;

FERRIC ION; FERROUS ION; IRON; METAL;

ARTICLE; CHEMISTRY; ELECTRON; KINETICS; METHODOLOGY; OXIDATION REDUCTION REACTION; PHOTON ABSORPTIOMETRY; THERMODYNAMICS;

ABSORPTIOMETRY, PHOTON; ELECTRONS; FERRIC COMPOUNDS; FERROUS COMPOUNDS; IRON; KINETICS; METALS; OXIDATION-REDUCTION; THERMODYNAMICS;

EID: 58149152852     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp803174m     Document Type: Article

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