Theoretical Study Of The F(2P) + NH3 → HF + NH2 Reaction On An ...

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Physical Chemistry Chemical Physics

Theoretical study of the F(2P) + NH3 → HF + NH2 reaction on an accurate potential energy surface: dynamics and kinetics†

Check for updates Li Tian,ab Yongfa Zhu, ORCID logo ac Hongwei Song ORCID logo *a and Minghui Yang ORCID logo a Author affiliations

* Corresponding authors

a State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics and Mathematics, Chinese Academy of Sciences, Wuhan 430071, China E-mail: hwsong@wipm.ac.cn

b College of Physical Science and Technology, Huazhong Normal University, Wuhan 430079, China

c University of Chinese Academy of Sciences, Beijing 100049, China

Abstract

The highly exothermic hydrogen abstraction reaction of the F atom with NH3 is investigated using the quasi-classical trajectory method on a newly developed potential energy surface (PES) for the ground electronic state. The full-dimensional PES is constructed by fitting 41 282 ab initio energy points at the level of UCCSD(T)-F12/aug-cc-pVTZ. The flexible fundamental invariant-neural network method is applied in the fitting, resulting in a total root mean square error of 0.13 kcal mol−1. On one hand, the calculated differential cross sections agree reasonably well with the experimental results and indicate that the reaction is dominated by the direct abstraction and stripping mechanisms while a considerable amount of reaction takes place by the indirect “yo–yo” mechanism. The product energy partition also reproduces well the experimental result, which can be understood according to the geometry change along the minimum energy path. On the other hand, the obtained vibrational state distribution of the product HF follows PνHF=2 ≈ PνHF=1 > PνHF=0 > PνHF=3, less consistent with the scattered experimental results. In addition, the calculated thermal rate coefficients have practically no temperature dependence within the statistical errors.

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Article information

DOI https://doi.org/10.1039/C9CP02113B Article type Paper Submitted 15 Apr 2019 Accepted 13 May 2019 First published 14 May 2019

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Phys. Chem. Chem. Phys., 2019,21, 11385-11394 BibTex EndNote MEDLINE ProCite ReferenceManager RefWorks RIS

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Theoretical study of the F(2P) + NH3 → HF + NH2 reaction on an accurate potential energy surface: dynamics and kinetics

L. Tian, Y. Zhu, H. Song and M. Yang, Phys. Chem. Chem. Phys., 2019, 21, 11385 DOI: 10.1039/C9CP02113B

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