Berlin 2001 – wissenschaftliches Programm

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MO: Molekülphysik

MO 11: Theory: Structure and Dynamics

MO 11.8: Vortrag

Donnerstag, 5. April 2001, 17:30–17:45, H107

Electronic Decay of Molecular Anions — •Imke Mueller, Robin Santra, Juergen Zobeley, and Lorenz S. Cederbaum — Theoretische Chemie, Physikalisch-Chemisches Institut, Universitaet Heidelberg, Im Neuenheimer Feld 229, 69120 Heidelberg, Germany

We have carried out extensive ab initio calculations by means of electron propagator techniques applied to mono-fluorinated carboxylate anions. It was discovered that following inner-valence ionization these systems undergo a pronounced decay by electron emission. This process is characterized by an intramolecular energy transfer by electron correlation. Due to a severe failure of the molecular orbital picture, there is a relatively large number of electronic states that are excited by ionization in the inner-valence regime. These decaying quantum states were investigated within the framework of a hole-population analysis and the decay channels were identified. This novel decay phenomenon, taking place exclusively in the valence shell, has to be carefully distinguished from the Auger decay of core holes. General conclusions can be drawn concerning large molecular anions.