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A combined multi-reference pump-probe simulation method with application to XUV signatures of ultrafast methyl iodide photodissociation
Stockholm University, Faculty of Science, Department of Physics.ORCID iD: 0000-0002-7023-2486
Number of Authors: 32019 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 151, no 12, article id 124106Article in journal (Refereed) Published
Abstract [en]

UV pump-XUV/X-ray probe measurements have been successfully applied in the study of photo-induced chemical reactions. Although rich element-specific electronic structure information is accessible within XUV/X-ray (inner-shell) absorption spectra, it can be difficult to interpret the chemistry directly from the spectrum without supporting theoretical simulations. A multireference method to completely simulate UV pump-XUV/X-ray probe measurement has been developed and applied to study the methyl iodide photodissociation process. Multireference, fewest-switches surface hopping (FSSH) trajectories were used to explore the coupled electronic and ionic dynamics upon photoexcitation of methyl iodide. Interpretation of previous measurements is provided by associated multireference, restricted active space, inner-shell spectral simulations. This combination of multireference FSSH trajectories and XUV spectra provides an interpretation of transient features appearing in previous measurements within the first 100 fs after photoexcitation and validates the significant branching ratio in the final excited-state population. This methodology should prove useful for interpretation of the increasing number of inner-shell probe studies of molecular excited states or for directing new experiments toward interesting regions of the potential energy landscape.

Place, publisher, year, edition, pages
2019. Vol. 151, no 12, article id 124106
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:su:diva-175700DOI: 10.1063/1.5116816ISI: 000488830300032PubMedID: 31575206OAI: oai:DiVA.org:su-175700DiVA, id: diva2:1369992
Available from: 2019-11-13 Created: 2019-11-13 Last updated: 2019-11-13Bibliographically approved

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