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Symmetry Breaking and Hole Localization in Multiple Core Electron Ionization
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1763-9383
2013 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 117, no 31, 6798-6802 p.Article in journal (Refereed) Published
Abstract [en]

Motivated by recent opportunitites to study hollow molecules with multiple core holes offered by X-ray free electron lasers, we revisit the core-hole localization and symmetry breaking problem, now studying ionization of more than one core electron. It is shown, using a N-2 molecule with one, two, three, and four core holes, for example, that in a multiconfigurational determination of the core ionization potentials employing a molecular point group with broken inversion symmetry, one particular configuration is sufficient to account for the symmetry breaking relaxation energy in an independent particle approximation in the case of one or three holes, whereas the choice of point group symmetry is unessential for two and four holes. The relaxation energy follows a quadratic dependence on the number of holes in both representations.

Place, publisher, year, edition, pages
2013. Vol. 117, no 31, 6798-6802 p.
Keyword [en]
Hole localization, Independent-particle approximations, Inversion symmetry, Point group symmetry, Quadratic dependence, Relaxation energies, Symmetry-breaking, X-ray free electron lasers
National Category
Physical Chemistry
URN: urn:nbn:se:kth:diva-129461DOI: 10.1021/jp406602yISI: 000323082000009ScopusID: 2-s2.0-84881417236OAI: diva2:653002

QC 20131002

Available from: 2013-10-02 Created: 2013-09-30 Last updated: 2013-10-02Bibliographically approved

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