Computational study on the mechanisms and kinetics of the CH2BrO2 + ClO reaction in the atmosphere-Reference-Cited by-同舟云学术

Computational study on the mechanisms and kinetics of the CH2BrO2 + ClO reaction in the atmosphere

Published:2020 Issue:41 Volume:10 Page:24308-24318
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Zhang Yunju¹²³⁴^ORCID,Tang Yizhen⁵⁶⁷⁸,He Bing⁹¹⁰¹¹¹²⁴

Affiliation:

1. Key Laboratory of Photoinduced Functional Materials

2. Mianyang Normal University

3. Mianyang 621000

4. PR China

5. School of Environmental and Municipal Engineering

6. Qingdao University of Technology

7. Qingdao

8. P. R. China

9. College of Chemistry and Life Science

10. Institute of Functional Molecules

11. Chengdu Normal University

12. Chengdu

Abstract

The singlet and triplet potential energy surfaces for the CH₂BrO₂ + ClO reaction are studied at the CCSD(T)/cc-pVTZ//B3LYP/6-311++G(d,p) level.

Funder

National Natural Science Foundation of China

Mianyang Normal University

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/RA/C9RA10511E

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5. Investigation of the Atmospheric Oxidation Pathways of Bromoform and Dibromomethane: Initiation via UV Photolysis and Hydrogen Abstraction

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