Complete active space analysis of a reaction pathway : Investigation of the oxygen-oxygen bond formation
© 2020 Wiley Periodicals, Inc.
| Publié dans: | Journal of computational chemistry. - 1984. - 41(2020), 17 vom: 30. Juni, Seite 1586-1597 |
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| Auteur principal: | |
| Autres auteurs: | |
| Format: | Article en ligne |
| Langue: | English |
| Publié: |
2020
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article complete active space multiconfigurational method reaction pathway water nucleophilic attack water oxidation |
| Résumé: | © 2020 Wiley Periodicals, Inc. 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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| Description: | Date Revised 18.05.2020 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.26201 |