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Predicting the UV spectrum of polyoxometalates by TD-DFT

✍ Scribed by Davide Ravelli; Daniele Dondi; Maurizio Fagnoni; Angelo Albini; Alessandro Bagno

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
406 KB
Volume
32
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

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

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