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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/13504

Title: The band 12 issue of norbornane: A study of higher shake-up states
Authors: Knippenberg, Stefan
Hajgato, B.
Issue Date: 2012
Publisher: PERGAMON-ELSEVIER SCIENCE LTD
Citation: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 88 (March 2012), p. 102-110
Abstract: In line with a recent study of the electronic structure of the cage compound norbornane (J. Chem. Phys. 121 (2004), 10525:J. Phys. Chem. A 109 (2005), 4267), 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 ultraviolet photo-electron measurements. The region around similar to 25eV (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, and results are obtained by employing (single and double) ionization extended second order ADC [ADC(2)-x]. Since ADC(3) only includes 2h-1p shake-up states, while SAC-CI general-R also includes higher order states, the agreement between both methods assures that the higher order shake-up states do not play an important role in the ionization spectrum of norbornane. While the band-12 issue of norbornane is therefore still open for further discussion, a tentative description in terms of ultrafast nuclear dynamical effects and autoionization processes has become more plausible. (C) 2011 Elsevier B.V. All rights reserved.
Notes: [Knippenberg, S.] Univ Mons, Serv Chim Mat Nouveaux, B-7000 Mons, Belgium. [Hajgato, B.] Vrije Univ Brussel, Fac Wetenschappen, Eenheid Algemene Chem, B-1050 Brussels, Belgium. [Hajgato, B.] Hasselt Univ, Res Grp Theoret Chem & Mol Modelling, B-3590 Diepenbeek, Belgium.
URI: http://hdl.handle.net/1942/13504
DOI: 10.1016/j.saa.2011.12.008
ISI #: 000300869800014
ISSN: 1386-1425
Category: A1
Type: Journal Contribution
Validation: ecoom, 2013
Appears in Collections: Center of Molecular and Materials Modelling

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