Ground and low-lying excited C2v States of FeO2 - A challenge to computational methods

International Journal of Quantum Chemistry

Volumn 109, Issue 3, 2009, Pages 549-558

  Grein, Friedrich ^a  

^a UNIVERSITY OF NEW BRUNSWICK   (Canada)

Author keywords

Excited states; Ground state; Infrared spectrum; Iron dioxide; Photoelectron spectrum

Indexed keywords

APPROXIMATION THEORY; COMPUTATIONAL GEOMETRY; COMPUTATIONAL METHODS; ELECTRON AFFINITY; EXCITED STATES; FLOW OF GASES; GROUND STATE; IRON OXIDES; PHOTOELECTRON SPECTROSCOPY; PHOTOELECTRONS; PHOTOIONIZATION; PHOTONS; SPECTRUM ANALYSIS;

ADIABATIC ELECTRON AFFINITIES; AVERAGE DEVIATIONS; BASIS SETS; CCSD; DAVIDSON CORRECTIONS; EXPERIMENTAL VALUES; INFRARED SPECTRUM; IR SPECTRUM; MP2 GEOMETRIES; MRCI CALCULATIONS; PHOTOELECTRON SPECTRUM; VERTICAL EXCITATION ENERGIES; VIBRATIONAL FREQUENCIES;

INFRARED SPECTROSCOPY;

EID: 58149247707     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21855     Document Type: Article

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