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Time-dependent DFT ...
Time-dependent DFT calculations of core electron shake-up states of metal-(free)-phthalocyanines
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- Brena, Barbara (author)
- KTH,Teoretisk kemi
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- Luo, Yi (author)
- KTH,Teoretisk kemi
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(creator_code:org_t)
- Elsevier BV, 2006
- 2006
- English.
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In: Radiation Physics and Chemistry. - : Elsevier BV. - 0969-806X .- 1879-0895. ; 75:11, s. 1578-1581
- Related links:
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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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- We have introduced a new approach for the calculation of the shake-up structures of molecular photoelectron spectra, based on the combination of time-dependent density functional theory (TD-DFT) and equivalent core hole (or Z + 1) approximation. The method, suitable for large molecules, has been applied to compute the complex shake-up states associated with the carbon Is X-ray photoelectron spectroscopy (XPS) of metal-free and nickel phthalocyanines (H2Pc and NiPc, respectively). A similar satellite profile emerges for both molecules.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Keyword
- shake-up
- phthalocyanine
- time-dependent DFT
- Theoretical chemistry
- Teoretisk kemi
Publication and Content Type
- ref (subject category)
- art (subject category)
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