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Vibrational interference effects in x-ray emission of a model water dimer: implications for the interpretation of the liquid spectrum
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics.
Stockholm University, Faculty of Science, Department of Physics. (Kvantkemi)
2011 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 134, no 4, 044513- p.Article in journal (Refereed) Published
Abstract [en]

We apply the Kramers-Heisenberg formula to a model water dimer to discuss vibrational interference in the x-ray emission spectrum of the donor molecule for which the core-ionized potential energy surface is dissociative but bounded by the accepting molecule. A long core-hole life time leads to decay from Zundel-like, fully delocalized vibrational states in the intermediate potential without involvement of a specific dissociated component. Comparison is made to a model with an unbound intermediate state allowing dissociation to infinity which gives a sharp, fully dissociated feature and a broad molecular peak at long core-hole life time. The implications of the vibrational interference effect on the liquid water spectrum are discussed and it is proposed that this mainly gives rise to an isotope-dependent asymmetrical broadening of the lone pair peak.

Place, publisher, year, edition, pages
2011. Vol. 134, no 4, 044513- p.
National Category
Theoretical Chemistry
Research subject
Quantum Chemistry
Identifiers
URN: urn:nbn:se:su:diva-47126DOI: 10.1063/1.3533956ISI: 000286897600079PubMedID: 21280754OAI: oai:DiVA.org:su-47126DiVA: diva2:373051
Available from: 2010-11-29 Created: 2010-11-29 Last updated: 2017-12-12Bibliographically approved

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