Charge-transfer excitations in uranyl tetrachloride ([UO 2Cl 4] 2-): How reliable are electronic spectra from relativistic time-dependent density functional theory?

Journal of Physical Chemistry A

Volumn 116, Issue 27, 2012, Pages 7397-7404

  Tecmer, PaweŁ ^a   Bast, Radovan ^b,c   Ruud, Kenneth ^b   Visscher, Lucas ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b UNIVERSITY OF TROMSØ   (Norway)

^c UNIVERSITÉ PAUL SABATIER   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ADIABATIC EXCITATION ENERGIES; CHARGE-TRANSFER EXCITATIONS; ELECTRONIC SPECTRUM; EXCHANGE-CORRELATION FUNCTIONALS; FUNCTIONAL YIELD; LOWER ENERGIES; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; VERTICAL TRANSITIONS;

CAMS; CHARGE TRANSFER; EXCITATION ENERGY; URANIUM; URANIUM ALLOYS;

DENSITY FUNCTIONAL THEORY;

CHLORIDE; URANIUM DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ENERGY TRANSFER; QUANTUM THEORY; STATIC ELECTRICITY; THERMODYNAMICS; TIME; VIBRATION;

CHLORIDES; ENERGY TRANSFER; MODELS, MOLECULAR; QUANTUM THEORY; STATIC ELECTRICITY; THERMODYNAMICS; TIME FACTORS; URANIUM COMPOUNDS; VIBRATION;

EID: 84863829761     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp3011266     Document Type: Article

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