Fragmentation Dynamics of Doubly Charged Methionine Phase
2014 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 118, no 8, 1374-1383 p.Article in journal (Refereed) Published
The dependence of the fragmentation of doubly charged gas-phase methionine (C5H11NO2S) on the electronic-state character of the parent ion is studied experimentally by energy-resolved electron ion-ion coincidence spectroscopy. The parent dication electronic states are populated by Auger transitions following site-specific sulfur 2p core ionization. Two fragmentation channels are observed to be strongly dependent on the electronic states with vacancies in weakly bound molecular orbitals. All-electron calculations are applied to assign doubly charged final states of sulfur 2p core ionized methionine. In addition, the Car-Parrinello method is applied to model fragmentation dynamics of doubly charged methionine molecules with various initial temperatures to understand the typical characteristics of the molecular dissociation and partly to support the interpretation of experimental data.
Place, publisher, year, edition, pages
2014. Vol. 118, no 8, 1374-1383 p.
Density-Functional Theory, Molecular-Dynamics, Coincidence, Photoionization
IdentifiersURN: urn:nbn:se:kth:diva-143986DOI: 10.1021/jp4113238ISI: 000332188200011ScopusID: 2-s2.0-84897664681OAI: oai:DiVA.org:kth-143986DiVA: diva2:710317
QC 201404072014-04-072014-04-042014-04-07Bibliographically approved