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An ab initio investigation of spin-allowed and spin-forbidden pathways of the gas phase reactions of O(3P)+C2H5I

Jonathan E. Stevens, Qiang Cui, Keiji Morokuma
1998 Journal of Chemical Physics  
The singlet and triplet potential energy surfaces involved in the gas phase reactive collisions of O( 3 P) and C 2 H 5 I have been studied with ab initio electronic structure computations. The collisions produce both spin-forbidden HOIϩC 2 H 4 and spin-allowed OIϩC 2 H 5 products. The calculations indicate that HOI is formed via a triplet complex and through a triplet/singlet intersystem crossing, followed by passage through a singlet intermediate and transition state for the intramolecular
more » ... intramolecular abstraction of ␤-hydrogen. All the relevant structures for this pathway are lower in energy than the reactants, and this pathway is accessible even at low impact energies. The calculations also indicate that OI may be formed by two channels. One is the same to the above singlet pathway up to the singlet intermediate, which now dissociates endothermically without barrier to give the products. The second channel is the direct dissociation of the triplet intermediate, and is open only when an enough excess energy to surmount a triplet transition state is provided. The product energy distribution is also discussed based on the structures of transition states.
doi:10.1063/1.475525 fatcat:zm42xtxwnjdazkma6paaspqaha