Quantitative kinetics of the atmospheric reaction between isocyanic acid and hydroxyl radicals: post-CCSD(T) contribution, anharmonicity, recrossing effects, torsional anharmonicity, and tunneling-Reference-Cited by-同舟云学术

Quantitative kinetics of the atmospheric reaction between isocyanic acid and hydroxyl radicals: post-CCSD(T) contribution, anharmonicity, recrossing effects, torsional anharmonicity, and tunneling

Published:2024 Issue:1 Volume:26 Page:485-492
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Deng Dai-Dan¹,Long Bo¹²^ORCID

Affiliation:

1. College of Physics and Mechatronic Engineering, Guizhou Minzu University, Guiyang 550025, China

2. College of Materials Science and Engineering, Guizhou Minzu University, Guiyang 550025, China

Abstract

The post-CCSD(T) contribution is very large for the barrier height with the value of −0.86 kcal mol−1 for the H-abstraction reaction in the OH + HNCO reaction.

Funder

National Natural Science Foundation of China

Science and Technology Program of Guizhou Province

Department of Education of Guizhou Province

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2024/CP/D3CP04385A

Reference81 articles.

1. High Concentrations of Atmospheric Isocyanic Acid (HNCO) Produced from Secondary Sources in China

2. New insights into atmospheric sources and sinks of isocyanic acid, HNCO, from recent urban and regional observations

3. Measurement of HONO, HNCO, and other inorganic acids by negative-ion proton-transfer chemical-ionization mass spectrometry (NI-PT-CIMS): application to biomass burning emissions

4. Measurements of gas-phase inorganic and organic acids from biomass fires by negative-ion proton-transfer chemical-ionization mass spectrometry

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