A global 2A″ state potential energy surface for the Al (2P) + O2 (Σg−3) → AlO (2Σ+) + O (3P) reaction based on the doubly hybrid functional XYG3-Reference-Cited by-同舟云学术

A global 2A″ state potential energy surface for the Al (2P) + O2 (Σg−3) → AlO (2Σ+) + O (3P) reaction based on the doubly hybrid functional XYG3

Published:2023-12-11 Issue:22 Volume:159 Page:
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:

Author:

Chen Jun¹^ORCID,Wang Fengyan²^ORCID,Xu Xin³⁴^ORCID

Affiliation:

1. State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences 1 , Fuzhou 350002, China

2. Department of Chemistry and Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Collaborative Innovation Centre of Chemistry for Energy Materials, Fudan University 2 , Shanghai 200433, China

3. 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 3 , Shanghai 200433, China

4. Hefei National Laboratory 4 , Hefei 230088, China

Abstract

In this paper, a global and full-dimensional potential energy surface at the 2A″ ground state for the Al + O2 → AlO + O reaction was constructed, for the first time, based on extensive electronic structure calculations using the doubly hybrid functional XYG3 and potential energy surface fittings by neural networks. Details of the reaction paths have been analyzed. It was found that both two intermediates, the cyclic-AlO2 and the linear-OAlO, were able to dissociate to the AlO + O products, and the isomerization process between these two intermediates was controlled by conical intersections between two 2A″ states. Ro-vibrational state resolved integral cross sections have also been calculated at collision energies from 1.0 to 10.0 kcal/mol. The results support the harpooning mechanism in this metal-oxidant-involved reaction.

Funder

National Natural Science Foundation of China

the Innovation Program for Quantum Science and Technology

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0176798/18252256/224303_1_5.0176798.pdf

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