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Core electron chemical shifts of hydrogen-bonded structures
Örebro University, School of Science and Technology. (Biophysical and Theoretical Chemistry)
2009 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 468, no 4-6, 294-298 p.Article in journal (Refereed) Published
Abstract [en]

We examine the possibility to study hydrogen-bonded structures through core ionization energies. We use a recently derived self-interaction corrected density functional theory method where the core ionization energies for all chemically shifted elements are obtained by a single calculation of the ground state of the structures. A direct dependency between the hydrogen atom to acceptor atom bond length and the chemical shift of the core ionization energy of the acceptor atom is found, something that has ramifications for the possibility of effective predictions of hydrogen bond lengths in hydrogen-bonded systems. This observation is verified by the conventional, much more time-consuming, self-consistent field calculations based on density functional theory.

Place, publisher, year, edition, pages
Amsterdam: Elsevier, 2009. Vol. 468, no 4-6, 294-298 p.
National Category
Natural Sciences Biochemistry and Molecular Biology
Research subject
Biochemistry
Identifiers
URN: urn:nbn:se:oru:diva-5728DOI: 10.1016/j.cplett.2008.12.023ISI: 000262412100040Scopus ID: 2-s2.0-58149400893OAI: oai:DiVA.org:oru-5728DiVA: diva2:173986
Available from: 2009-02-18 Created: 2009-02-18 Last updated: 2017-03-14Bibliographically approved

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Tu, Yaoquan
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