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Phosphorescence par...
Phosphorescence parameters for platinum (II) organometallic chromophores : A study at the non-collinear four-component Kohn-Sham level of theory
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- Norman, Patrick (author)
- Linköpings universitet,Beräkningsfysik,Tekniska högskolan
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- Jensen, H. J. A. (author)
- University of So Denmark
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(creator_code:org_t)
- Elsevier, 2012
- 2012
- English.
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In: Chemical Physics Letters. - : Elsevier. - 0009-2614 .- 1873-4448. ; 531, s. 229-235
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- A theoretical characterization of the phosphorescence decay traces of a prototypical platinum (II) organic chromophore has been conducted. The phosphorescence wavelength and radiative lifetime are predicted to equal 544 nm and 160 μs, respectively. The third triplet state is assigned as participator in the intersystem crossing and is predicted to have a phosphorescence decay rate 12 times larger than that of the lowest triplet state. This result offers an explanation for the experimentally observed double exponential decay. The self-consistent field (SCF) optimization of the electron density was accomplished only after introducing algorithmic improvements, now incorporated in the Dirac program.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Keyword
- Decay rate
- Exponential decays
- Intersystem crossing
- Kohn-sham levels
- Organic chromophores
- Radiative lifetime
- Self-consistent field
- Triplet state
- Light emission
- Organometallics
- Phosphorescence
- Platinum
- Chromophores
- TECHNOLOGY
Publication and Content Type
- ref (subject category)
- art (subject category)
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