THE REACTION OF ATOMIC OXYGEN WITH METHANETHIOL - A THEORETICAL-STUDY OF THE STRUCTURES AND THE POTENTIAL-ENERGY SURFACE

被引：13

作者：

CHANG, YT

LOEW, GH

机构：

[1] Molecular Research Institute, Palo Alto, CA 94304

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 205卷 / 06期

关键词：

D O I：

10.1016/0009-2614(93)80010-M

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 of methanethiol was found to be very competitive with the oxygen atom addition to the sulfur atom.

引用

页码：543 / 549

页数：7

共 26 条

[1] THERMAL-DECOMPOSITION OF METHANETHIOL AND ETHANETHIOL [J].