Time-resolved photoelectron spectra of CS2: Dynamics at conical intersections

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TypeArticle
Journal titlePhysical Review Letters
ISSN0031-9007
Volume112
Issue11
Article number113007
SubjectPhotoionization; Ab initio approach; Conical intersection; Energy dependent; Matrix elements; Photoelectron angular distributions; Photoelectron spectrum; Photoionization dynamics; Polyatomic molecules; Photoelectrons
AbstractWe report results of the application of a fully ab initio approach for simulating time-resolved molecular-frame photoelectron angular distributions around conical intersections in CS2. The technique employs wave packet densities obtained with the multiple spawning method in conjunction with geometry- and energy-dependent photoionization matrix elements. The robust agreement of these results with measured molecular-frame photoelectron angular distributions for CS2 demonstrates that this technique can successfully elucidate, and disentangle, the underlying nuclear and photoionization dynamics around conical intersections in polyatomic molecules.
Publication date
PublisherAmerican Physical Society
LanguageEnglish
AffiliationNational Research Council Canada; Security and Disruptive Technologies
Peer reviewedYes
NPARC number21272899
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Record identifier1ce9da72-5ac4-43ea-9b41-dc50a3ce6a9b
Record created2014-12-03
Record modified2016-05-09
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