Diabatic Potential-Energy Surfaces by Constrained Density-Functional Theory

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Abstract
Nonadiabatic effects play an important role in many chemical processes. In order to study the underlying diabatic potential-energy surfaces (PESs), we present a locally-constrained density-functional theory approach, which enables us to confine electrons to sub-spaces of the Hilbert space, e.g. to selected atoms or groups of atoms. This allows to calculate diabatic PESs for defined charge and spin states of the chosen subsystems. The capability of the method is demonstrated by calculating diabatic PESs for the scattering of a sodium and a chlorine atom, for the interaction of a chlorine molecule with a small metal cluster, and for the dissociation of an oxygen molecule at the Al(111) surface.

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