Dynamics studies for the multi-well and multi-channel reaction of OH with C2H2 on a full-dimensional global potential energy surface

Author:

Zhang Shuwen1ORCID,Chen Qixin1,Zhang Lidong2ORCID,Li Jun3ORCID,Hu Xixi45ORCID,Xie Daiqian15ORCID

Affiliation:

1. Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, China

2. National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, China; State Key Laboratory of Fire Science, University of Science and Technology of China, Hefei 230026, China

3. School of Chemistry and Chemical Engineering & Chongqing Key Laboratory of Theoretical and Computational Chemistry, Chongqing University, Chongqing 401331, China

4. Kuang Yaming Honors School, Nanjing University, Nanjing 210023, China

5. Hefei National Laboratory, Hefei 230088, China

Abstract

Full-dimensional PES for the C2H2 + OH reaction has been developed at the UCCSD(T)-F12b/cc-pVTZ-F12 level, and quasi-classical trajectory calculations from 298 to 3000 K were performed to obtain dynamics information for this multi-channel reaction.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Cited by 1 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. Mode-Specific Dynamics Studies for the Multichannel C2H2 + OH Reaction;The Journal of Physical Chemistry A;2024-08-07

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