A global 2Aâ³ state potential energy surface for the Al (2P) + O2 (&#931;g-3) â AlO (2&#931;+) + O (3P) reaction based on the doubly hybrid functional XYG3.

Chen, Jun; Wang, Fengyan; Xu, Xin

A global 2Aâ³ state potential energy surface for the Al (2P) + O2 (Σg-3) â AlO (2Σ+) + O (3P) reaction based on the doubly hybrid functional XYG3.

Chen, Jun; Wang, Fengyan; Xu, Xin.

Afiliação

Chen J; State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002, China.
Wang F; Department of Chemistry and Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Collaborative Innovation Centre of Chemistry for Energy Materials, Fudan University, Shanghai 200433, China.
Xu X; Collaborative Innovation Center of Chemistry for Energy Materials, Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Ministry of Education Key Laboratory of Computational Physical Sciences, Department of Chemistry, Fudan University, Shanghai 200433, China.

J Chem Phys ; 159(22)2023 Dec 14.

Article em En | MEDLINE | ID: mdl-38078525

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Ano de publicação: 2023 Tipo de documento: Article