期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 32, 期 14, 页码 2983-2987出版社
WILEY-BLACKWELL
DOI: 10.1002/jcc.21879
关键词
density functional methods; TD-DFT; polyoxometalates; UV spectrum; hybrid functionals
资金
- CINECA [HP10BEDHGJ]
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
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