期刊
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
卷 47, 期 22, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-4075/47/22/225102
关键词
electronic structure; many-body Green's function theory; electron momentum spectroscopy; electron correlation; electron relaxation; shake-ups; quantum mechanics in momentum space
资金
- FWO_Vlaanderen
- Flemish branch of the Belgian National Science Foundation
- 'Bijzonder Onderzoeks Fonds' of Hasselt University
- FWO at Hasselt University [1202413N]
- Research Foundation-Flanders (FWO_Vlaanderen) [G.0350.09N]
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. S Online supplementary data available from stacks.iop.org/JPB/47/225102/mmedia
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