title: Predicting the UV spectrum of polyoxometalates by TD-DFT.
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.
authors.affiliation: Department of Chemistry, University of Pavia, viale Taramelli 12, 27100 Pavia, Italy.
authors.forename: Davide
authors.initials: D
authors.lastname: Ravelli
authors.forename: Daniele
authors.initials: D
authors.lastname: Dondi
authors.forename: Maurizio
authors.initials: M
authors.lastname: Fagnoni
authors.forename: Angelo
authors.initials: A
authors.lastname: Albini
authors.forename: Alessandro
authors.initials: A
authors.lastname: Bagno
mesh_terms: D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D013997:Time Factors; D017973:Tungsten Compounds / Q000737:chemistry*; D000099294:Polyoxometalates
chemical_list: D017973:Tungsten Compounds; C102296:polyoxometalate I; D000099294:Polyoxometalates