✦ LIBER ✦

The reaction of atomic oxygen with methanethiol. A theoretical study of the structures and the potential energy surface

✍ Scribed by Yan-Tyng Chang; Gilda H. Loew

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 556 KB
Volume: 205
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)80010-m

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✦ Synopsis

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.

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