| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5374243 | Chemical Physics | 2012 | 10 Pages |
Abstract
⺠Vibronic coupling between non-degenerate states responsible for lower symmetry geometries in neutral and charged TiO2 clusters. ⺠CASSCF used to determine pseudo-Jahn-Teller couplings. ⺠Spurious symmetry breaking with different DFT functionals. ⺠B3LYP performs reasonably well, but care must be taken when studying charged TiO2 radicals with DFT.
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Authors
Daniel J. Taylor, Martin J. Paterson,