Abstract
A new density-based embedded cluster approach that efficiently bridges the gap between periodic DFT and quantum chemical cluster calculations is presented. For the benchmark system CO/Pd(111), not only the adsorption energy of the CO molecule is reproduced but the energy of a localized electronic transition corresponding to a 1(5σ/1π→2π*) excitation within the adsorbed molecule is also determined.
Original language | English (US) |
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Pages (from-to) | 5954-5957 |
Number of pages | 4 |
Journal | Physical review letters |
Volume | 86 |
Issue number | 26 I |
DOIs | |
State | Published - Jun 25 2001 |
Externally published | Yes |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy