Coupled cluster calculations provide a one-to-one mapping between calculated and observed transition energies in the electronic absorption spectrum of zinc phthalocyanine

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dc.contributor.authorWallace AJ
dc.contributor.authorCrittenden, Deborah
dc.contributor.authorWilliamson, Bryce
dc.date.accessioned2023-03-22T01:46:46Z
dc.date.available2023-03-22T01:46:46Z
dc.date.issued2017en
dc.date.updated2023-02-13T02:14:15Z
dc.description.abstract© 2017 Wiley Periodicals, Inc. All transitions in the experimentally designated and numbered Q, B, and N bands ( < 4.8 eV) of the electronic absorption spectrum of zinc phthalocyanine (ZnPc) are assigned on the basis of one-to-one agreement between calculated and experimentally observed transition energies and oscillator strengths. Each band in this range of the spectrum represents a ligand-based transition that originates from a combination of occupied orbitals and terminates in the lowest unoccupied molecular orbital (LUMO,). Transition energies in the L and C regions (4.8–6.5 eV) are harder to capture quantitatively, due to the partial Rydberg character of some of the excited states, and so are tentatively assigned here. Most transitions in this range correspond to excitations from the HOMO or lower-energy orbitals to π orbitals above the LUMO.en
dc.identifier.citationWallace AJ, Williamson BE, Crittenden DL (2017). Coupled cluster calculations provide a one-to-one mapping between calculated and observed transition energies in the electronic absorption spectrum of zinc phthalocyanine. International Journal of Quantum Chemistry. 117(8).en
dc.identifier.doihttp://doi.org/10.1002/qua.25350
dc.identifier.issn0020-7608
dc.identifier.issn1097-461X
dc.identifier.urihttps://hdl.handle.net/10092/105264
dc.languageen
dc.language.isoenen
dc.publisherWileyen
dc.rightsAll rights reserved unless otherwise stateden
dc.rights.urihttp://hdl.handle.net/10092/17651en
dc.subjectcoupled cluster theoryen
dc.subjectelectronic absorption spectrumen
dc.subjectoptoelectronic propertiesen
dc.subjectspectral assignmenten
dc.subjectzinc phthalocyanineen
dc.subject.anzsrc0306 Physical Chemistry (incl. Structural)en
dc.subject.anzsrc0307 Theoretical and Computational Chemistryen
dc.subject.anzsrcFields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340704 - Theoretical quantum chemistryen
dc.subject.anzsrcFields of Research::34 - Chemical sciences::3402 - Inorganic chemistry::340209 - Organometallic chemistryen
dc.subject.anzsrcFields of Research::34 - Chemical sciences::3401 - Analytical chemistry::340101 - Analytical spectrometryen
dc.subject.anzsrcFields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistryen
dc.titleCoupled cluster calculations provide a one-to-one mapping between calculated and observed transition energies in the electronic absorption spectrum of zinc phthalocyanineen
dc.typeJournal Articleen
uc.collegeFaculty of Science
uc.departmentSchool of Physical & Chemical Sciences
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