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Theoretical investigations on mechanisms and kinetics of methylketene with O(3P) reaction in the atmosphere

Authors
  • Zhang, Yunju1, 2
  • Liu, Yongguo2
  • Zhao, Meilian3
  • Du, Huaming1
  • Sun, Yuxi1
  • Li, Huirong1
  • Wang, Zhiguo1
  • 1 Mianyang Normal University, Mianyang, 621000, People’s Republic of China , Mianyang (China)
  • 2 Beijing Technology and Business University (BTBU), Beijing, 100048, People’s Republic of China , Beijing (China)
  • 3 Chengdu University of Traditional Chinese Medicine Liutai Avenue, Wenjiang District, Chengdu, People’s Republic of China , Chengdu (China)
Type
Published Article
Journal
Journal of Molecular Modeling
Publisher
Springer-Verlag
Publication Date
Jul 21, 2021
Volume
27
Issue
8
Identifiers
DOI: 10.1007/s00894-021-04850-w
Source
Springer Nature
Keywords
Disciplines
  • Original Paper
License
Yellow

Abstract

The O(3P)-initiated conversion mechanism and dynamics of CH3CHCO were researched in atmosphere by executing density functional theory (DFT) computations. Optimizations of all the species and single-point energy computations were implemented at the B3LYP/6–311++G(d,p) and CCSD(T)/cc-pVTZ level, respectively. The explicit oxidation mechanism was introduced and discussed. The results state clearly that the O(3P) association was more energetically beneficial than the abstraction of H. The rate coefficients over the probable temperature range of 200–3000 K were forecasted by implementing Rice-Ramsperger-Kassel-Marcus (RRKM) theory. Specifically, the total rate coefficient of O(3P) association reactions is 1.19 × 10−11 cm3 molecule−1 s−1 at 298 K, which is consistent with the experimental results (1.16 × 10−11 cm3 molecule−1 s−1). The rate coefficients for the O(3P) with CH2CO, CH3CHCO, and (CH3)2CCO suggest that rate coefficient of ketene derivatives increase with the increase of methylation degree. Graphical abstract

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