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Formation of stable HCl+ following resonant Auger decay in CH3Cl
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
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2016 (English)In: PHYSICAL REVIEW A, ISSN 2469-9926, Vol. 94, no 3, 033409Article in journal (Refereed) Published
Abstract [en]

Photoinduced reformation of chemical bonds is investigated in the CH3Cl molecule experimentally and computationally. The observation of stable HCl+ fragment formation after resonant Cl 2p photoexcitation is confirmed by an electron-ion coincidence experiment, and its possible creation mechanism is reported. We attribute the formation of HCl+ to specific final states populated by the resonant Auger decay. Quantum chemical computations support this attribution and suggest that in at least one of those states the system is placed on a potential energy surface which favors creation of HCl+ by moving one hydrogen atom to a closer proximity of the chlorine atom. This work demonstrates the effect of targeted core-shell excitation on the chemical bond breaking and reformation process, often called photoinduced chemistry.

Place, publisher, year, edition, pages
American Physical Society , 2016. Vol. 94, no 3, 033409
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-193807DOI: 10.1103/PhysRevA.94.033409ISI: 000383136800003ScopusID: 2-s2.0-84989876199OAI: diva2:1038620
EU, FP7, Seventh Framework Programme

QC 20161019

Available from: 2016-10-19 Created: 2016-10-11 Last updated: 2016-10-19Bibliographically approved

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Vapa, Matti
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