Assignment of the photoelectron spectra of FeS 3 - by density functional theory, CASPT2, and RCCSD(T) calculations

Journal of Physical Chemistry A

Volumn 115, Issue 47, 2011, Pages 13956-13964

  Tran, Van Tan ^a   Hendrickx, Marc F A ^a  

^a UNIVERSITY OF LEUVEN   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

ANIONIC CLUSTERS; ENERGY DIFFERENCES; FRANCK-CONDON FACTORS; GEOMETRIC STRUCTURE; GEOMETRY OPTIMIZATION; HARMONIC VIBRATIONAL ANALYSIS; IRON CATIONS; MULTI REFERENCE; NEUTRAL COMPLEXES; PHOTOELECTRON SPECTRUM; RELATIVE STABILITIES; SPIN MULTIPLICITY; VIBRATIONAL PROGRESSIONS; X BANDS;

CONFORMATIONS; DENSITY FUNCTIONAL THEORY; GEOMETRY; GROUND STATE; IONIZATION; LIGANDS; OPTIMIZATION; PHOTOELECTRONS; PHOTONS;

PHOTOELECTRON SPECTROSCOPY;

ANION; IRON; SULFUR;

ARTICLE; CHEMISTRY; QUANTUM THEORY; X RAY PHOTOELECTRON SPECTROSCOPY;

ANIONS; IRON; PHOTOELECTRON SPECTROSCOPY; QUANTUM THEORY; SULFUR;

EID: 81855183390     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp208824b     Document Type: Article

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