title: The reaction of atomic oxygen with methanethiol.  A theoretical study of the structures and the potential energy surface.
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)+CH3SH.  A 6-31G* basis set was used in all calculations.  The mechanism of hydrogen atom abstraction from the S-H group methanethiol was found to be very competitive with the oxygen atom addition to the sulfur atom.
authors.affiliation: Molecular Research Institute, Palo Alto, CA 94304.
authors.lastname: Chang Y-T
authors.forename: G H
authors.initials: GH
authors.lastname: Loew
mesh_terms: D003198:Computer Simulation; D006859:Hydrogen / Q000737:chemistry*; D007700:Kinetics; D008956:Models, Chemical; D010100:Oxygen / Q000737:chemistry*; D013438:Sulfhydryl Compounds / Q000737:chemistry; D013455:Sulfur / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D013438:Sulfhydryl Compounds; C005231:methylmercaptan; D013455:Sulfur; D006859:Hydrogen; D010100:Oxygen