Sensitivity of high-order-harmonic generation to aromaticity

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DOIResolve DOI: http://doi.org/10.1103/PhysRevA.92.041801
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TypeArticle
Journal titlePhysical Review A: Atomic, Molecular, and Optical Physics
ISSN1050-2947
Volume92
Issue4
Article number41801
SubjectAromatic compounds; Aromatization; Harmonic analysis; Molecular orbitals; Molecular orientation; Organic pollutants; Thiophene; Aromatic molecules; Electron delocalization; Five-membered rings; High order harmonic generation; High order harmonics; Organic molecules; Relative strength; Strong field ionization; Harmonic generation
AbstractThe influence of cyclic electron delocalization associated with aromaticity on the high-order-harmonic generation (HHG) process is investigated in organic molecules. We show that the aromatic molecules benzene (C6H6) and furan (C4H4O) produce high-order harmonics more efficiently than nonaromatic systems having the same ring structure. We also demonstrate that the relative strength of plateau harmonics is sensitive to the aromaticity in five-membered-ring molecules using furan, pyrrole (C4H4NH), and thiophene (C4H4S). Numerical time-dependent Schrödinger equation simulations of total orientation-averaged strong-field ionization yields show that the HHG from aromatic molecules comes predominantly from the two highest π molecular orbitals, which contribute to the aromatic character of the systems.
Publication date
PublisherAmerican Physical Society
LanguageEnglish
AffiliationNational Research Council Canada; Security and Disruptive Technologies
Peer reviewedYes
NPARC number21276929
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Record identifier1aab8dc4-66ed-475b-8269-de15c5793885
Record created2015-11-10
Record modified2016-05-09
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