Experimental and Computational Studies of Criegee Intermediate syn-CH3CHOO Reaction with Hydrogen Chloride

Liu, Siyue1,2; Zhou, Xiaohu2,3,4; Chen, Yang2,5,6; Liu, Yiqiang2,9; Yu, Shengrui7; Takahashi, Kaito10; Ding, Hongbin1; Ding, Zhenfeng1; Yang, Xueming2,8; Dong, Wenrui2

2021-10-07

10.1021/acs.jpca.1c05578

JOURNAL OF PHYSICAL CHEMISTRY A   影响因子和分区

1089-5639

1520-5215

Hydrogen chloride (HCl) contributes substantially to the atmospheric Cl; both species could affect the composition of Earth's atmosphere and the fate of pollutants. Here, we present the kinetics study for syn-CH3CHOO reaction with HCl using experimental measurement and theoretical calculations. The experiment was conducted in a flow tube reactor at a pressure of 10 Torr and temperatures ranging from 283 to 318 K by using the OH laser-induced fluorescence (LIF) method. Transition-state theory and quantum chemistry calculations with QCISD(T) were used to calculate the rate coefficients. Weak negative temperature dependence was observed with a measured activation energy of -(2.98 +/- 0.12) kcal mol(-1) and a calculated zero-point-corrected barrier energy of -3.29 kcal mol(-1). At 298 K, the rate coefficient was measured to be (4.77 +/- 0.95) x 10(-11) cm(3) s(-1), which was in reasonable agreement with 2.2 x 10(-11) cm(3) s(-1) from the theoretical calculation.

SCI ; EI

英语

其他

Strategic Priority Research Program of Chinese Academy of Sciences[XDB17000000] ; National Natural Science Foundation of China (NSFC)[21873098] ; International Partnership Program of Chinese Academy of Sciences[121421KYSB20170012] ; Chinese Academy of Sciences[GJJSTD20190002] ; Chemical Dynamics Research Center[21688102] ; LiaoNing Revitalization Talents Program[XLYC1807248] ; Ministry of Science and Technology, Taiwan["MOST 109-2113-M-001-008","MOST 109-2639-M-009-001-ASP","MOST 110-2113-M-001-051-"] ; Academia Sinica[CDA-106-M05]

Chemistry ; Physics

Chemistry, Physical ; Physics, Atomic, Molecular & Chemical

WOS:000707037900008

AMER CHEMICAL SOC

20214411085065

Activation energy ; Atmospheric chemistry ; Quantum chemistry ; Quantum theory ; Reaction kinetics ; Temperature distribution

Atmospheric Properties:443.1 ; Thermodynamics:641.1 ; Chemistry, General:801.1 ; Physical Chemistry:801.4 ; Chemical Reactions:802.2 ; Quantum Theory; Quantum Mechanics:931.4

CHEMISTRY

Web of Science

1.Dalian Univ Technol, Sch Phys, Chinese Minist Educ, Key Lab Mat Modificat Laser Ion & Electron Beams, Dalian 116024, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Dalian Univ Technol, Sch Environm Sci & Technol, Minist Educ, Key Lab Ind Ecol & Environm Engn, Dalian 116024, Peoples R China
4.Dalian Univ Technol, Zhang Dayu Sch Chem, Dalian 116024, Peoples R China
5.Chinese Acad Sci, Dalian Inst Chem Phys, Key Lab Chem Lasers, Dalian 116023, Peoples R China
6.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
7.Zhejiang Normal Univ, Hangzhou Inst Adv Studies, Hangzhou 311231, Zhejiang, Peoples R China
8.Southern Univ Sci & Technol, Dept Chem, Shenzhen 518055, Peoples R China
9.Anyang Inst Technol, Sch Mat Sci & Engn, Anyang 455000, Peoples R China
10.Acad Sinica, Inst Atom & Mol Sci, Taipei 10617, Taiwan

Liu, Siyue,Zhou, Xiaohu,Chen, Yang,et al. Experimental and Computational Studies of Criegee Intermediate syn-CH3CHOO Reaction with Hydrogen Chloride[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2021,125(39):8587-8594.

Liu, Siyue.,Zhou, Xiaohu.,Chen, Yang.,Liu, Yiqiang.,Yu, Shengrui.,...&Dong, Wenrui.(2021).Experimental and Computational Studies of Criegee Intermediate syn-CH3CHOO Reaction with Hydrogen Chloride.JOURNAL OF PHYSICAL CHEMISTRY A,125(39),8587-8594.

Liu, Siyue,et al."Experimental and Computational Studies of Criegee Intermediate syn-CH3CHOO Reaction with Hydrogen Chloride".JOURNAL OF PHYSICAL CHEMISTRY A 125.39(2021):8587-8594.