DOI | Trouver le DOI : https://doi.org/10.1063/1.1762875 |
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Auteur | Rechercher : Patchkovskii, Serguei1; Rechercher : Kozlowski, Pawel; Rechercher : Zgierski, Marek1 |
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Affiliation | - Conseil national de recherches du Canada. Institut Steacie des sciences moléculaires du CNRC
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Format | Texte, Article |
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Sujet | density functional theory; excited states; gradient methods; nickel; nickel compounds; nonradiative transitions; organic compounds; oscillator strengths; radiation quenching |
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Résumé | Local density and generalized gradient approximation time-dependent density functional methods have been used for calculation of the singlet and triplet excited states of nickel�porphine, Ni�tetraphenyloporphine, and Ni�octaethyloporphyrine. Special attention is paid to metal�ligand transitions and d�d transitions. It is shown that the lowest exited singlet states of the three compounds can be described as a transfer of an electron from the porphine ring to the dx2�y2 orbital of the nickel atom. On the other hand, the lowest excited triplet state arises from promotion of an electron between two nickel d orbitals, an occupied dz2 and an empty dx2�y2. It is proposed that a rapid quenching of the excited singlet states is due to an ultrafast intersystem crossing between 1Eg and 3Eg or 3B1g states. |
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Date de publication | 2004-07-15 |
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Dans | |
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Langue | anglais |
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Publications évaluées par des pairs | Oui |
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Numéro NPARC | 12337888 |
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Exporter la notice | Exporter en format RIS |
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Signaler une correction | Signaler une correction (s'ouvre dans un nouvel onglet) |
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Identificateur de l’enregistrement | b0b89e2c-b82c-4231-82d4-812b4cae3700 |
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Enregistrement créé | 2009-09-10 |
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Enregistrement modifié | 2020-04-17 |
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