Quantum chemical study on the reaction mechanism for the C2H3 radical with O2(a1Δg)

Journal of Molecular Structure: THEOCHEM

Volumn 588, Issue 1-3, 2002, Pages 211-216

  Li, Laicai ^a,b   Deng, Ping ^a   Wang, Xin ^b   Tian, Anmin ^b  

^a SICHUAN NORMAL UNIVERSITY   (China)

^b SICHUAN UNIVERSITY   (China)

Author keywords

C2H3 radicals; Gaussian 3(G3) model; Reaction mechanism; Transition states

Indexed keywords

RADICAL; VINYL DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; ENERGY TRANSFER; QUANTUM CHEMISTRY; REACTION ANALYSIS; THERMODYNAMICS;

EID: 0037178499     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(02)00137-9     Document Type: Article

References (11)

1. Kinetics of polyatomic free radicals produced by laser photolysis. 3. Reaction of vinyl radicals with molecular oxygen
2. 2
3. Calculations of rate coefficients for the chemically activated reactions of acetylene with vinylic and aromatic radical
4. 3 with HCI and DCI
5. Ultraviolet absorption of the vinyl radical and reaction with oxygen
6. 2; Comparison of allyl, formyl, and vinyl to ethyl
7. Modification of GAUSSIAN-2 theoretical model; the use of coupled-cluster energies, density-functional geometry, and frequencies
8. Pensity-functional thermochemistry. 1. The effect of the exchange-only gradient correction
9. 2 reaction