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Wolfram Lorenz

Dynamical and Quantumchemical Characteristics of Electronic Charge Density Transfer Processes

Exploration of electronic charge transfer requires quantumtheoretical support. On the line of previous work, the dynamical and quantumchemical foundation of electronic charge density transfer, or partial charge transfer in condensed-matter chemical processes, is explicated in terms of charge density conservation and local completeness of finite LCAO expansion. Accompanying discussion is focussed on recent ab-initio studies of partial charge transfer along constrained reaction paths of hydrogen and halogenide reactions on metals and semiconductors, and on an outline of different dynamical conditions of partial charge transfer in near-equilibrium and far-from-equilibrium processes. Emphasis is laid on partial charge injection in dark- and photoregimes of hydrogen reactions on n-GaAs, with annotation of reactions on p-GaAs and a look at p-conducting polymers.

Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0942-9352
Volume: 214, 02/2000
Pages: 207

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