XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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The band 12 issue of norbornane: a comparison between symmetry adapted cluster expansion configuration interaction (SAC-CI) and the third order algebraic diagrammatic construction scheme [ADC(3)]
S. Knippenberg1 and B. Hajgató
1 Service de Chimie des Matériaux Nouveaux, Université de Mons, Place du Parc 20, B-7000 Mons, Belgium

2 Eenheid Algemene Chemie, Vrije Universiteit Brussel (VUB), Faculteit Wetenschappen, Pleinlaan 2, 1050 Brussels, Belgium
In line with a recent study of the electronic structure of the cage compound norbornane [1, 2], symmetry adapted cluster expansion configuration interaction (SAC-CI) general R calculations have been performed and compared with results obtained by the third order algebraic diagrammatic construction scheme [ADC(3)]. Comparison has been made with previously performed electron momentum spectroscopy (EMS) and ultra violet photo-electron measurements. The region around 25 eV (band 12), characterized by an elaborated band in the EMS spectrum which is missing in previous Green's function and ADC calculations, is investigated. This study is completed with outer-valence Green's function (OVGF) and SAC-CI/SD-R calculations. Since ADC(3) only includes 2h-1p shake-up states, while SAC-CI general-R also includes higher order ones, the agreement between both methods assures that the higher order shake-up states do not play an important role in the ionization spectra of norbornane. The band-12 issue of norbornane is therefore still open, while a tentative description in terms of ultrafast nuclear dynamical effects and autoionization processes has become more plausible.

[1] S. Knippenberg, K. L. Nixon, M. J. Brunger, T. Maddern, L. Campbell, N. Trout, F. Wang, W. R. Newell, M. S. Deleuze, J.-P. François, D. A. Winkler, J. Chem. Phys. 121 (2004), 10525.
[2] S. Knippenberg, M. S. Deleuze, T. J. Cleij, J.-P. François, L. S. Cederbaum, J. H. D. Eland, J. Phys. Chem. A 109 (2005), 4267.


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