Wallace AJCrittenden, DeborahWilliamson, Bryce2023-03-222023-03-222017Wallace 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).0020-76081097-461Xhttps://hdl.handle.net/10092/105264© 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.enAll rights reserved unless otherwise statedcoupled cluster theoryelectronic absorption spectrumoptoelectronic propertiesspectral assignmentzinc phthalocyanineJournal Article2023-02-130306 Physical Chemistry (incl. Structural)0307 Theoretical and Computational ChemistryFields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340704 - Theoretical quantum chemistryFields of Research::34 - Chemical sciences::3402 - Inorganic chemistry::340209 - Organometallic chemistryFields of Research::34 - Chemical sciences::3401 - Analytical chemistry::340101 - Analytical spectrometryFields of Research::34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistryhttp://doi.org/10.1002/qua.25350