The vibrational spectrum of FeO2+ isomers - Theoretical benchmark and experiment

Journal of Chemical Physics

Volumn 140, Issue 20, 2014, Pages

  Maier, Toni M ^a   Boese, A Daniel ^a   Sauer, Joachim ^a   Wende, Torsten ^b,d   Fagiani, Matias ^b   Asmis, Knut R ^b,c  

^a HUMBOLDT UNIVERSITY   (Germany)

^b FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

^c UNIVERSITY OF LEIPZIG   (Germany)

^d UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

IRON COMPOUNDS; IRON OXIDES; QUANTUM CHEMISTRY; QUANTUM THEORY; VIBRATIONAL SPECTRA;

COMPLETE ACTIVE SPACE; CORE-VALENCE CORRELATION; COUPLED PAIR FUNCTIONAL; INFRARED PHOTODISSOCIATION; MULTIREFERENCE CONFIGURATION; RELATIVISTIC EFFECTS; SECOND ORDER PERTURBATION THEORY; ZERO-POINT VIBRATIONAL ENERGIES;

ISOMERS;

FERRIC ION; FERRIC OXIDE;

CHEMICAL MODEL; CHEMISTRY; ISOMERISM; QUANTUM THEORY; THERMODYNAMICS; VIBRATION;

FERRIC COMPOUNDS; ISOMERISM; MODELS, CHEMICAL; QUANTUM THEORY; THERMODYNAMICS; VIBRATION;

EID: 84901775453     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4878667     Document Type: Article

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