Predicting the UV Spectrum of Polyoxometalates by TD-DFT

UV absorption spectra of the Lindqvist polyoxometalate [W6O19](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 [W10O32](4-) and [PW12O40](3-), suggesting that it can be applied to the polyoxometalates family. (C) 2011 Wiley Periodicals, Inc. J Comput Chem 32: 2983-2987, 2011