Complete active space analysis of a reaction pathway: Investigation of the oxygen-oxygen bond formation,Journal of Computational Chemistry

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Complete active space analysis of a reaction pathway: Investigation of the oxygen-oxygen bond formation
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2020-04-14 , DOI: 10.1002/jcc.26201
Ruocheng Han ₁ , Sandra Luber ₁

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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.

中文翻译：

反应途径的完整活性空间分析：氧-氧键形成的研究

水亲核攻击是水氧化反应中的一个重要步骤，已使用密度泛函理论 (DFT) 对其进行了广泛研究。然而，单行列式 DFT 图片可能不足以更深入地了解该过程，尤其是在氧 - 氧键形成期间。在这项工作中，我们使用完整的活性空间自洽场计算，并描述了一种沿反应路径进行完整活性空间分析的方法。这适用于 Ru 基催化剂的水亲核攻击，该催化剂最近已成功用于高效水氧化和新型水氧化催化剂的计算机设计。

更新日期：2020-04-14

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