New ab initio potential energy surface of NaFH (1A′) system and quantum dynamics studies for the Na + HF (v, j) → NaF + H reaction-Reference-Cited by-同舟云学术

New ab initio potential energy surface of NaFH (1A′) system and quantum dynamics studies for the Na + HF (v, j) → NaF + H reaction

Published:2023 Issue:23 Volume:13 Page:15506-15513
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Yan Wei¹^ORCID,Tan Rui Shan¹^ORCID,Lin Shi Ying²^ORCID

Affiliation:

1. School of Science, Shandong Jianzhu University, Jinan 250101, China

2. School of Physics, Shandong University, Jinan 250100, China

Abstract

Schematic diagram for the ab initio potential energy surface of NaFH (1A′) system obtained using MRCI + Q/aug-cc-pV5Z level of theory. The properties of saddle points and calculated reaction rates show better agreement with the experimental values.

Funder

National Natural Science Foundation of China

Shandong Jianzhu University

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/RA/D3RA01885G

Reference60 articles.

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2. Effect of changing reagent energy. IX. Dependence of reaction rate on rotational excitation in HX(J:ν) + Na → H + NaX (X = F, Cl)

3. The reactions of ground and excited state sodium atoms with hydrogen halide molecules

4. Differential scattering of Na(3P) from HF. Reactive and non-reactive processes

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