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Author(s):   Girard, Y.; Chaquin, P.
Title:   Addition reactions of 1D and 3P atomic oxygen with acetylene. Potential energy surfaces and stability of the primary products. Is oxirene only a triplet molecule? A theoretical study
Journal:   J. Phys. Chem. A
Volume:   107
Page(s):   10462 - 10470
Year:   2003
Reference type:   Journal article
Squib:   2003GIR/CHA10462-10470

Reaction:   O(1D) + C2H2HC≡COH
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   The potential energy surfaces (PES) of the primary addition reactions of atomic oxygen O(1D) and O(3P) on acetylene were done using Density Functional Theory with the standard B3LYP hybrid functional. The crucial areas of these PES were then refined using the UMP2 and CCSD(T) schemes and, in few cases, CASPT2, MCSCF, and MR-AQCC ones. The stability of these primary products was studied. The reactivity of C2H2 and O, especially in low-temperature matrix conditions, is discussed on these bases.

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