Premium
Predicting the UV spectrum of polyoxometalates by TD‐DFT
Author(s) -
Ravelli Davide,
Dondi Daniele,
Fagi Maurizio,
Albini Angelo,
Bagno Alessandro
Publication year - 2011
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21879
Subject(s) - polyoxometalate , density functional theory , basis set , basis (linear algebra) , hybrid functional , spectrum (functional analysis) , computational chemistry , core (optical fiber) , absorption spectroscopy , set (abstract data type) , chemistry , spectral line , materials science , physics , computer science , quantum mechanics , mathematics , optics , organic chemistry , geometry , catalysis , programming language
UV absorption spectra of the Lindqvist polyoxometalate [W 6 O 19 ] 2− were predicted by relativistic time‐dependent density functional theory with several combinations of density functional and basis set. Hybrid functionals with frozen‐core Slater basis sets were found to provide the best agreement with experiment while keeping reasonable computational demand. The approach was extended to [W 10 O 32 ] 4− and [PW 12 O 40 ] 3− , suggesting that it can be applied to the polyoxometalates family. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011