thermal rate constants
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2020 ◽  
Vol 153 (7) ◽  
pp. 074306
Author(s):  
Jordan C. Sawyer ◽  
Thomas M. Miller ◽  
Shaun G. Ard ◽  
Brendan C. Sweeny ◽  
Albert A. Viggiano ◽  
...  


RSC Advances ◽  
2020 ◽  
Vol 10 (44) ◽  
pp. 26433-26442
Author(s):  
Yunju Zhang ◽  
Bing He

The reaction between CFCl2CH2O2 radicals and ClO was studied using the B3LYP and CCSD(T) methods associated with the 6-311++G(d,p) and cc-pVTZ basis sets, and subsequently RRKM-TST theory was used to predict the thermal rate constants and product distributions.



2020 ◽  
Vol 22 (25) ◽  
pp. 14246-14254
Author(s):  
Maiara Oliveira Passos ◽  
Igor Araujo Lins ◽  
Tiago Vinicius Alves

Thermal rate constants for the hydrogen abstraction reactions of (E)-2-butenal by hydrogen atoms were calculated, for the first time, using the multipath canonical variational theory with small-curvature tunneling (MP-CVT/SCT).



2019 ◽  
Vol 21 (31) ◽  
pp. 17054-17062 ◽  
Author(s):  
Ralph Welsch

Rigorous quantum dynamics simulations of thermal rate constants and kinetic isotope effects for the water-forming H2/D2 + OH reaction are presented, which show increased tunneling below 300 K and can serve as benchmarks for approximate methods.



RSC Advances ◽  
2018 ◽  
Vol 8 (8) ◽  
pp. 4259-4272 ◽  
Author(s):  
Siyuan Zheng ◽  
Xianwei Zhao ◽  
Yunfeng Li ◽  
Fei Xu ◽  
Qingzhu Zhang

Formation of bromochlorophenoxy radicals (BCPRs) from the reaction of bromochlorophenols (BCPs) with H can play the most central role in the formation of mixed polybrominated and chlorinated dibenzo-p-dioxins and dibenzofurans (PBCDD/Fs).



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