Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/17830
Title: Momentum space analysis of the electronic structure of biphenyl
Authors: MORINI, Filippo 
SHOJAEI KOHNEHSHAHRI, Reza 
DELEUZE, Michael 
Issue Date: 2014
Source: JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 47 (22), (ART N° 225102)
Abstract: The results of a yet to come experimental study of the electronic structure of biphenyl employing electron momentum spectroscopy (EMS) have been theoretically predicted, taking into account complications such as structural mobility in the electronic ground state, electronic correlation and relaxation, and a dispersion of the inner-valence ionization intensity to electronically excited (shake-up) configurations in the cation. The main purpose of this work is to explore the current limits of EMS in unraveling details of the molecular structure, namely the torsional characteristics of large and floppy aromatic molecules. At the benchmark ADC(3)/cc-pVDZ level of theory, the influence of the twist angle between the two phenyl rings is found to be extremely limited, except for individual orbital momentum profiles corresponding to ionization lines at electron binding energies ranging from 15 to 18 eV. When taking band overlap effects into account, this influence is deceptively far too limited to allow for any experimental determination of the torsional characteristics of biphenyl by means of EMS.
Notes: Morini, F (reprint author),Hasselt Univ, Ctr Mol & Mat Modelling, B-3590 Diepenbeek, Belgium. filippo.morini@uhasselt.be
Keywords: electronic structure; many-body Green’s function theory; electron momentum spectroscopy; electron correlation; electron relaxation; shake-ups; quantum mechanics in momentum space
Document URI: http://hdl.handle.net/1942/17830
ISSN: 0953-4075
e-ISSN: 1361-6455
DOI: 10.1088/0953-4075/47/22/225102
ISI #: 000344499200004
Rights: © 2014 IOP Publishing Ltd.
Category: A1
Type: Journal Contribution
Validations: ecoom 2015
Appears in Collections:Research publications

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