Abstract
Ab initio calculations at the Hartree-Fock, MP2 and MP4 levels were performed to find structures of the equilibrium and transition states and the reaction energies and energies of activation of several competing reaction pathways of O( 3P) + CH 3SH. A 6–31G * basis set was used in all calculations. The mechanism of hydrogen atom abstraction from the SH group of methanethiol was found to be very competitive with the oxygen atom addition to the sulfur atom.
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