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RISTheoretical studies on the geometry, vibrational frequencies and electronic properties of [X(OH)(6)Mo6O18](4-/3-) (X = Fe-II/Co-III) Anderson-type anions
سال: 2007
خلاصه:
Abstract
The geometry parameters of [FeII(OH)6Mo6O18]4− and [CoIII(OH)6Mo6O18]3− as protonated form of Anderson-type anions have been investigated at the level of density functional theory, using B3LYP and ab initio Hartree–Fock (HF) methods...
Density functional theory and Hartree-Fock studies: Geometry, vibrational frequencies and electronic
سال: 2006
خلاصه:
Abstract
The geometry, IR and Raman spectra and electronic properties of Anderson-type heteropolyanions with main-group high oxidation state heteroatom, [TeVIMo6O24]6−, [IVIIMo6O24]5−, [SbVW6O24]7−, [TeVIW6O24]6− and [IVIIW6O24]5− have been...
Comparison between optimized geometries and vibrational frequencies calculated by the DFT methods for the Anderson-type heteropolyanion: Hexamolybdoaluminate(III),[Al-III(OH)(6)Mo6O18](3-)
سال: 2007
خلاصه:
Abstract
Optimized geometries and vibrational frequencies were calculated for the hexamolybdoaluminate(III), [AlIII(OH)6Mo6O18]3−, Anderson-type
heteropolyanion with the HF, B3LYP, B3PW91, B3P86 and B1LYP methods of theory using...