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The ionized states of 6,6-dimethylfulvene; the vibrational energy levels studied by photoionization, configuration interaction and density functional calculations

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dc.contributor.authorPalmer, Michael H
dc.contributor.authorCoreno, Marcello
dc.contributor.authorde Simone, Monica
dc.contributor.authorGrazioli, Cesare
dc.contributor.authorJones, Nykola C
dc.contributor.authorHoffmann, Søren Vrønning
dc.contributor.authorAitken, R Alan
dc.date.accessioned2023-03-15T00:42:51Z
dc.date.available2023-03-15T00:42:51Z
dc.date.issued2022-06-01
dc.identifier278241328
dc.identifier0dc871f9-c541-494d-90b9-4907e6f97d8c
dc.identifier85126634107
dc.identifier000792487400008
dc.identifier.citationPalmer , M H , Coreno , M , de Simone , M , Grazioli , C , Jones , N C , Hoffmann , S V & Aitken , R A 2022 , ' The ionized states of 6,6-dimethylfulvene; the vibrational energy levels studied by photoionization, configuration interaction and density functional calculations ' , Chemical Physics Letters , vol. 796 , 139558 . https://doi.org/10.1016/j.cplett.2022.139558en
dc.identifier.issn0009-2614
dc.identifier.otherORCID: /0000-0001-6959-5311/work/110423206
dc.identifier.urihttps://hdl.handle.net/10023/27187
dc.description.abstractA new synchrotron-based photoionization spectrum of 6,6-dimethylfulvene shows significant vibrational fine structure (VFS) which was successfully analysed by Franck-Condon (FC) methods. The sequence of ionic states in the range 7 to 19 eV has been determined by symmetry adapted cluster configuration interaction and Roothaan-Hartree-Fock open shell methods, leading to reliable theoretical values for both the calculated vertical and adiabatic ionization energies. The FC profile for the lowest ionization energy (IE1, X2A2) shows extensive VFS which is analysed successfully. The second IE (A2B1) shows truncated structure owing to overlap with IE1.
dc.format.extent5
dc.format.extent1023700
dc.language.isoeng
dc.relation.ispartofChemical Physics Lettersen
dc.subjectSynchrotron-based Photoionizationen
dc.subjectCoupled clusteren
dc.subjectFranck-Condonen
dc.subjectVibronic couplingen
dc.subjectQA Mathematicsen
dc.subjectQC Physicsen
dc.subjectQD Chemistryen
dc.subjectE-NDASen
dc.subjectMCCen
dc.subject.lccQAen
dc.subject.lccQCen
dc.subject.lccQDen
dc.titleThe ionized states of 6,6-dimethylfulvene; the vibrational energy levels studied by photoionization, configuration interaction and density functional calculationsen
dc.typeJournal articleen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.identifier.doihttps://doi.org/10.1016/j.cplett.2022.139558
dc.description.statusPeer revieweden
dc.date.embargoedUntil2023-03-15


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