Prediction of electronic excited states of adsorbates on metal surfaces from first principles.
We present the first ab initio prediction of localized electronic excited states in a periodically infinite condensed phase, a heretofore intractable goal. In particular, we examined local excitations within a CO molecule adsorbed on Pd(111). The calculation allows a configuration interaction treatment of a local region, while its interaction with the extended condensed phase is described via an embedding potential obtained from periodic density functional theory. Our work lays the foundation of a microscopic understanding of photochemistry and spectroscopy on metal surfaces.
Klüner
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Department of Chemistry and Biochemistry, Box 951569, University of California, Los Angeles, California 90095-1159, USA.
Govind
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Wang
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YA
Carter
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EA