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231225s2020 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.26201
|2 doi
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|a eng
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| 100 |
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|a Han, Ruocheng
|e verfasserin
|4 aut
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|a Complete active space analysis of a reaction pathway
|b Investigation of the oxygen-oxygen bond formation
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|c 2020
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Revised 18.05.2020
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2020 Wiley Periodicals, Inc.
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|a Water nucleophilic attack is an important step in water oxidation reactions, which have been widely studied using density functional theory (DFT). Nevertheless, a single-determinant DFT picture may be insufficient for a deeper insight into the process, in particular during the oxygen-oxygen bond formation. In this work, we use complete active space self-consistent field calculations and describe an approach for a complete active space analysis along a reaction pathway. This is applied to the water nucleophilic attack at a Ru-based catalyst, which has successfully been used for efficient water oxidation and in silico design of new water oxidation catalysts recently
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|a Journal Article
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|a complete active space
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|a multiconfigurational method
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|a reaction pathway
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|a water nucleophilic attack
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|a water oxidation
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|a Luber, Sandra
|e verfasserin
|4 aut
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| 773 |
0 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 41(2020), 17 vom: 30. Juni, Seite 1586-1597
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:41
|g year:2020
|g number:17
|g day:30
|g month:06
|g pages:1586-1597
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|u http://dx.doi.org/10.1002/jcc.26201
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|h 1586-1597
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