Title : 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-) ( 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-) )
Authors: Mohammad Hasan Alizadeh Ghanad , Jalal ShakhsEmampour , Alireza Salimi , حسین رضوی ,
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Abstract
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. © 2006 Elsevier B.V. All rights reserved.
Keywords
, Keywords: DFT methods; Geometry; Vibrational frequencies; Hexamolybdoaluminate(III); Anderson, type; Heteropolyanion
@article{paperid:1004687,
author = { Alizadeh Ghanad, Mohammad Hasan and ShakhsEmampour, Jalal and Salimi, Alireza and حسین رضوی},
title = {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-)},
journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy},
year = {2007},
month = {March},
issn = {1386-1425},
keywords = {Keywords: DFT methods; Geometry; Vibrational frequencies; Hexamolybdoaluminate(III); Anderson-type; Heteropolyanion},
}
%0 Journal Article
%T 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-)
%A Alizadeh Ghanad, Mohammad Hasan
%A ShakhsEmampour, Jalal
%A Salimi, Alireza
%A حسین رضوی
%J Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
%@ 1386-1425
%D 2007
