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RESEARCH PRODUCT
Theoretical study of the electronic spectrum of magnesium-porphyrin
Björn O. RoosMercedes RubioManuela MerchánLuis Serrano-andréssubject
ChemistryGeneral Physics and AstronomyPerturbation theoryTriplet stateSpectraB bandMolecular biophysicsPolarization (waves)Spectral lineOrbital calculationsUNESCO::FÍSICA::Química físicaQ bandSCF calculations ; Perturbation theory ; Orbital calculations ; Triplet state ; Organic compounds ; Spectra ; Molecular biophysicsOrganic compoundsSCF calculationsSinglet statePhysical and Theoretical ChemistryAtomic physicsTriplet state:FÍSICA::Química física [UNESCO]MaximaBasis setdescription
Multiconfigurational self-consistent field (SCF) and second order perturbation methods have been used to study the electronic spectrum of magnesium-porphyrin (MgP). An extended ANO-type basis set including polarization functions on all heavy atoms has been used. Four allowed singlet states of E1u symmetry have been computed and in addition a number of forbidden transitions and a few triplet states. The results lead to a consistent interpretation of the electronic spectrum, where the Q band contains one transition, the B band two, and the N band one. The computed transition energies are consistently between 0.1 and 0.5 too low compared to the measured band maxima. The source of the discrepancy is the approximate treatment of dynamic correlation (second order perturbation theory), limitations in the basis set and the fact that all measurements have been made on substituted magnesium porphyrins. serrano@uv.es ; merchan@uv.es
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1999-04-15 | The Journal of Chemical Physics |