UV absorption spectra of the Lindqvist polyoxometalate [W6O19]2- were predicted by relativistic TD-DFT 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 [PW12O409]3-, suggesting that it can be applied to the POM family.
Predicting the UV spectrum of polyoxometalates by TD-DFT
BAGNO, ALESSANDRO
2011
Abstract
UV absorption spectra of the Lindqvist polyoxometalate [W6O19]2- were predicted by relativistic TD-DFT 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 [PW12O409]3-, suggesting that it can be applied to the POM family.
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