TY - JOUR
T1 - Understanding the inconsistency between mechanism and rate constants of acetylene ozonolysis
AU - Wang, Dongtong
AU - Zelin, Wang
AU - Zhang, Shaowen
N1 - Publisher Copyright:
© Published under licence by IOP Publishing Ltd.
PY - 2019/12/13
Y1 - 2019/12/13
N2 - The reaction mechanism of acetylene with ozone was studied by using the complete active space self-consistent-field (CASSCF) and the CASPT2 methods. It was confirmed that the reaction follows the Criegee mechanism, yet a van de Waals complex was introduced in the mechanism. We found the master equation method is the key factor to accurately calculate the rate constants and Arrhenius parameters of this reaction, comparing to the results calculated by the traditional transition state method with steady-state assumption by Cremer which are about an order of magnitude smaller than the experimental data.
AB - The reaction mechanism of acetylene with ozone was studied by using the complete active space self-consistent-field (CASSCF) and the CASPT2 methods. It was confirmed that the reaction follows the Criegee mechanism, yet a van de Waals complex was introduced in the mechanism. We found the master equation method is the key factor to accurately calculate the rate constants and Arrhenius parameters of this reaction, comparing to the results calculated by the traditional transition state method with steady-state assumption by Cremer which are about an order of magnitude smaller than the experimental data.
UR - http://www.scopus.com/inward/record.url?scp=85077218252&partnerID=8YFLogxK
U2 - 10.1088/1755-1315/358/3/032038
DO - 10.1088/1755-1315/358/3/032038
M3 - Conference article
AN - SCOPUS:85077218252
SN - 1755-1307
VL - 358
JO - IOP Conference Series: Earth and Environmental Science
JF - IOP Conference Series: Earth and Environmental Science
IS - 3
M1 - 032038
T2 - 2019 5th International Conference on Advances in Energy, Environment and Chemical Engineering, AEECE 2019
Y2 - 16 August 2019 through 18 August 2019
ER -