Determining relative f and d orbital contributions to M-Cl covalency in MCl 6 2- (M = Ti, Zr, Hf, U) and UOCl 5 - using Cl K-edge X-ray absorption spectroscopy and time-dependent density functional theory

Journal of the American Chemical Society

Volumn 134, Issue 12, 2012, Pages 5586-5597

  Minasian, Stefan G ^a,b   Keith, Jason M ^a   Batista, Enrique R ^a   Boland, Kevin S ^a   Clark, David L ^a   Conradson, Steven D ^a   Kozimor, Stosh A ^a   Martin, Richard L ^a   Schwarz, Daniel E ^a   Shuh, David K ^b   Wagner, Gregory L ^a   Wilkerson, Marianne P ^a   Wolfsberg, Laura E ^a   Yang, Ping ^c  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^c PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONVENTIONAL THEORY; COVALENCIES; COVALENT BONDING; D ORBITALS; DFT CALCULATION; ORBITAL MIXING; ORBITALS; OSCILLATOR STRENGTHS; RELATIVE CONTRIBUTION; SPECTRAL INTERPRETATION; SPECTROSCOPIC EVIDENCE; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TIME-DEPENDENT DFT; TIME-DEPENDENT HYBRID DENSITY FUNCTIONAL THEORY; TRANSITION ENERGY;

CHLORINE; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; GROUND STATE; HAFNIUM; METAL COMPLEXES; X RAY ABSORPTION SPECTROSCOPY; ZIRCONIUM;

CHLORINE COMPOUNDS;

ACTINIDE; CHLORINE; POLYSTYRENE;

ARTICLE; CHEMICAL REACTION; CHEMICAL STRUCTURE; COVALENT BOND; DENSITY FUNCTIONAL THEORY; ENCAPSULATION; GEOMETRY; OSCILLATION; PREDICTION; SIMULATION; X RAY ABSORPTION SPECTROSCOPY;

EID: 84859135622     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja2105015     Document Type: Article

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