Abstract :
An overview of an embedding method for treating molecule-surface interactions is presented and an application to the photodissociation of methane physisorbed on platinum is discussed. Electronic structures are described by an ab initio formalism that permits an accurate determination of reaction energetics and adsorbate structure. Results are reported for a methane molecule interacting with a Pt ring model of the surface. Configuration interaction theory is used to sort out states resulting from electron attachment to methane from lower energy states that correspond to metal excitations. A mechanism is proposed for the photodissociation process.
