| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5384091 | Chemical Physics Letters | 2011 | 6 Pages |
Abstract
âºAb initio calculations within the embedding cluster approach were performed at CASPT2 level. ⺠We got first results on electronically excited states in CO-TiO2(1 1 0). ⺠We calculated 2D potential energy surfaces regarding desorption coordinate and polar angle. ⺠Our quantum dynamical calculations allow the detailed understanding of desorption process. ⺠This study serves as basis for upcoming experiments concerning laser-induced desorption.
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Authors
Matthias Mehring, Thorsten Klüner,