Title : Density functional theory and Hartree-Fock studies: Geometry, vibrational frequencies and electronic ( Density functional theory and Hartree-Fock studies: Geometry, vibrational frequencies and electronic )
Authors: Mohammad Hasan Alizadeh Ghanad , Alireza Salimi ,
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Abstract
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 investigated using Hartree–Fock (HF) and density functional theory (DFT) methods. HF method has good results in geometry parameters but poorer than DFT method in the results of vibrational frequencies. Also we have investigated the effect of LanL2DZ augmented in the vibrational frequencies. With attention to relative charge and size of the cavity occupied by XO6 subunit in these anions, we suggest that the general formula [XO6n−@M6O18] to describe electronic properties of these anions.
Keywords
, Keywords: Heteropolyoxometalate; Anderson, type; Vibrational frequencies; Electronic properties; DFT
@article{paperid:202449,
author = { Alizadeh Ghanad, Mohammad Hasan and Salimi, Alireza},
title = {Density functional theory and Hartree-Fock studies: Geometry, vibrational frequencies and electronic},
journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy},
year = {2006},
month = {December},
issn = {1386-1425},
keywords = {Keywords: Heteropolyoxometalate; Anderson-type; Vibrational frequencies; Electronic properties; DFT},
}
%0 Journal Article
%T Density functional theory and Hartree-Fock studies: Geometry, vibrational frequencies and electronic
%A Alizadeh Ghanad, Mohammad Hasan
%A Salimi, Alireza
%J Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
%@ 1386-1425
%D 2006
