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Bond-dissociation using hybrid DFT
Stockholm University, Faculty of Science, Department of Physics. (Kvantkemi)
Stockholm University, Faculty of Science, Department of Physics. (Kvantkemi)
2010 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 110, 317-322 p.Article in journal (Refereed) Published
Abstract [en]

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

Place, publisher, year, edition, pages
2010. Vol. 110, 317-322 p.
Keyword [en]
chromium dimer;hydrogen peroxide;DFT;spin-projection
Research subject
Quantum Chemistry
URN: urn:nbn:se:su:diva-32245DOI: 10.1002/qua.22204OAI: diva2:279870
Available from: 2009-12-07 Created: 2009-12-07 Last updated: 2010-11-12Bibliographically approved

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Siegbahn, P.E.M.Blomberg, M.R.A.
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