Abstract
We study the low-lying excited states of the zinc porphyrin molecule in aqueous solution using long-range corrected TDDFT. We report results using the CAM-B3LYP and CAM-PBE0 functionals and compare them with previously reported excited states based on high-level coupled cluster (CC) methods. The aqueous environment is treated via a QM/MM approach.
Keywords
Time-dependent density functional theoryPorphyrinExcited stateAqueous solutionZincDensity functional theoryExcitationRange (aeronautics)Coupled clusterMoleculeCluster (spacecraft)ChemistryAtomic physicsMolecular physicsMaterials scienceComputational chemistryPhotochemistryPhysical chemistryPhysicsQuantum mechanicsOrganic chemistryComputer science
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Publication Info
- Year
- 2009
- Type
- letter
- Volume
- 113
- Issue
- 21
- Pages
- 6041-6043
- Citations
- 62
- Access
- Closed
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Cite This
Niranjan Govind,
Marat Valiev,
Lasse Jensen
et al.
(2009).
Excitation Energies of Zinc Porphyrin in Aqueous Solution Using Long-Range Corrected Time-Dependent Density Functional Theory.
The Journal of Physical Chemistry A
, 113
(21)
, 6041-6043.
https://doi.org/10.1021/jp902118k
Identifiers
- DOI
- 10.1021/jp902118k