title: Comparison between optimized geometries and vibrational frequencies calculated by the DFT methods for the Anderson-type heteropolyanion: hexamolybdoaluminate(III), [AlIII(OH)6Mo6O18]3-.
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 the LanL2DZ, SDD and combination of LanL2DZ with 6-31G (d, p) basis sets. The agreement between the optimized and experimental geometries was in the decreasing order: HF, B3P86, B3PW91, B1LYP and B3LYP. The calculated frequencies by the B3LYP have the smallest mean root mean square (RMS) error. The effect of the basis set on the calculated bond lengths and frequencies by the density functional calculations (DFT) methods was minor. The agreement between the previously reported IR and Raman spectra and the calculated values is, in general, good.
authors.affiliation: Department of Chemistry, Ferdowsi University, Mashhad 91779, Iran. alizadehg@yahoo.com
authors.forename: M H
authors.initials: MH
authors.lastname: Alizadeh
authors.forename: J S
authors.initials: JS
authors.lastname: Emampour
authors.forename: A R
authors.initials: AR
authors.lastname: Salimi
authors.forename: H
authors.initials: H
authors.lastname: Razavi
mesh_terms: D017607:Aluminum Compounds / Q000737:chemistry*; D008956:Models, Chemical; D008982:Molybdenum / Q000737:chemistry*; D000071228:Polyelectrolytes; D011108:Polymers / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: D017607:Aluminum Compounds; D008982:Molybdenum; D000071228:Polyelectrolytes; D011108:Polymers