Coupled cluster calculations provide a one-to-one mapping between calculated and observed transition energies in the electronic absorption spectrum of zinc phthalocyanine (2017)
Type of ContentJournal Article
- Science: Journal Articles 
© 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.
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).
This citation is automatically generated and may be unreliable. Use as a guide only.
Keywordscoupled cluster theory; electronic absorption spectrum; optoelectronic properties; spectral assignment; zinc phthalocyanine
ANZSRC Fields of Research34 - Chemical sciences::3407 - Theoretical and computational chemistry::340704 - Theoretical quantum chemistry
34 - Chemical sciences::3402 - Inorganic chemistry::340209 - Organometallic chemistry
34 - Chemical sciences::3401 - Analytical chemistry::340101 - Analytical spectrometry
34 - Chemical sciences::3407 - Theoretical and computational chemistry::340701 - Computational chemistry
RightsAll rights reserved unless otherwise stated
Showing items related by title, author, creator and subject.
The PyPES library of high quality semi-global potential energy surfaces Sibaev, Marat; Crittenden, Deborah (WILEY-BLACKWELL, 2015)In this article, we present a Python‐based library of high quality semi‐global potential energy surfaces for 50 polyatomic molecules with up to six atoms. We anticipate that these surfaces will find widespread application ...
Are "bright-state" models appropriate for analyzing fermi-coupled bands in molecular vibrational spectra? Curnow, Owen; Crittenden, Deborah (American Chemical Society (ACS), 2021)Bright-state models are often applied to "deperturb"Fermi-coupled bands in molecular vibrational spectra, in cases where a harmonically forbidden transition "borrows"intensity from an energetically nearby allowed transition. ...
Absorption Spectra, Defect Site Distribution and Upconversion Excitation Spectra of CaF2/SrF2/BaF2:Yb3+:Er3+ Nanoparticles Balabhadra S; Reid, Michael; Golovko, Vladimir; Wells, Jon-Paul (Elsevier BV, 2020)© 2020 Elsevier B.V. We report studies of the Yb3+ site distribution in Er3+ co-doped upconverting alkaline earth fluoride nanoparticles using high-resolution absorption measurements. It is found that Yb3+ single ion cubic ...