| DOI | Resolve DOI: https://doi.org/10.1063/1.1762875 |
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| Author | Search for: Patchkovskii, Serguei1; Search for: Kozlowski, Pawel; Search for: Zgierski, Marek1 |
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| Affiliation | - National Research Council Canada. NRC Steacie Institute for Molecular Sciences
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| Format | Text, Article |
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| Subject | density functional theory; excited states; gradient methods; nickel; nickel compounds; nonradiative transitions; organic compounds; oscillator strengths; radiation quenching |
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| Abstract | 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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| Publication date | 2004-07-15 |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 12337888 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | b0b89e2c-b82c-4231-82d4-812b4cae3700 |
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| Record created | 2009-09-10 |
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| Record modified | 2020-04-17 |
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