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Bond-dissociation u...
Bond-dissociation using hybrid DFT
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- Siegbahn, P.E.M. (author)
- Stockholms universitet,Fysikum,Kvantkemi
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- Blomberg, M.R.A. (author)
- Stockholms universitet,Fysikum,Kvantkemi
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(creator_code:org_t)
- 2009-10-21
- 2010
- English.
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In: International Journal of Quantum Chemistry. - : Wiley. - 0020-7608 .- 1097-461X. ; 110, s. 317-322
- 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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- The calculation of potential curves and potential surfaces is the main approach for quantum chemical studies of reaction mechanisms. For a sufficient accuracy, qualitatively correct descriptions of bond cleavages and bond formations are required. When large models are used, such as for systems of biological interest, in practice the only available method is DFT. The most common variant is hybrid DFT with the B3LYP functional. In the present study, two cases of bond dissociation using B3LYP are discussed, one for the single O–O bond in hydrogen peroxide, the other one for the hextuple bond in the chromium dimer. Quite accurate results are obtained in both cases
Keyword
- chromium dimer;hydrogen peroxide;DFT;spin-projection
- kvantkemi
- Quantum Chemistry
Publication and Content Type
- ref (subject category)
- art (subject category)
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