Temperature-dependent kinetics of the atmospheric reaction between CH 2 OO and acetone

Wang, Peng-Biao; Truhlar, Donald G.; Xia, Yu; Long, Bo

doi:10.1039/d2cp01118b

Temperature-dependent kinetics of the atmospheric reaction between CH ₂ OO and acetone

Journal Article · 01 January 2022 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/d2cp01118b· OSTI ID:1978863

Wang, Peng-Biao ^[1]; ^[2]; Xia, Yu ^[3]; ^[4]

Department of Physics, Guizhou University, Guiyang, 550025, China
Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA
College of Materials Science and Engineering, Guizhou Minzu University, Guiyang 550025, China
Department of Physics, Guizhou University, Guiyang, 550025, China; College of Materials Science and Engineering, Guizhou Minzu University, Guiyang 550025, China

We calculated the kinetics of the simplest atmospheric reaction of a Criegee intermediate with a ketone by using our recently developed dual-level variational transition state theory scheme with the beyond-CCSD(T) electronic structure method W3X-L.

Research Organization:: Univ. of New Mexico, Albuquerque, NM (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0015997

OSTI ID:: 1978863

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 24, Issue 21; ISSN 1463-9076

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

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