Hamburg 2009 – scientific programme
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MO: Fachverband Molekülphysik
MO 23: Molekülphysik Poster 2
MO 23.6: Poster
Thursday, March 5, 2009, 16:30–19:00, VMP 8 Foyer
Calculation of resonant interatomic Coulombic decay widths of inner-valence-excited states delocalized due to inversion symmetry — •Sören Kopelke1, Kirill Gokhberg1, Lorenz Cederbaum1, and Vitali Averbukh2 — 1Theoretische Chemie, Physikalisch-Chemisches Institut, Universität Heidelberg, Im Neuenheimer Feld 229, D-69120 Heidelberg, Germany — 2Max Planck Institute for the Physics of Complex Systems, Nöthnitzer Str. 38, D-01187 Dresden, Germany
Inner-valence-excited states of clusters can decay by electron emission via several of mechanisms, the leading ones being intra-atomic autoionization and resonant inter-atomic Coulombic decay. Recently, we have derived the Wigner-Weisskopf theory for the calculation of the decay widths of the inner-valence excitations [J. Chem. Phys. 124, 144315 (2006)]. While the new method has been successful in producing the decay rates of heteronuclear diatomic clusters, it can not be applied to systems possessing inversion symmetry, e.g. to homonulcear diatoms, due to delocalization of the molecular orbitals involved in the decay processes. In the present work, we show that the Wigner-Weisskopf theory of the decay of inner-valence-excited states can be generalized to systems with inversion symmetry using a technique of adapted final states [J. Chem. Phys. 125, 094107 (2006)]. The same technique can be employed when going beyond the Wigner-Weisskopf theory. We consider the experimentally relevant case of competing resonant interatomic Coulombic decay and autoionization in neon dimer.