Ab initio and RRKM calculations for the decomposition channels of CH3OBr and BrCH2OH

作者：Papayannis DK; Drougas E; Kosmas AM^*

来源：Chemical Physics, 2002, 282(2): 305-314.

DOI：10.1016/S0301-0104(02)00720-6

Quantum mechanical and RRKM calculations are carried out to study the potential energy surface and the kinetics for the six most important decomposition channels of methyl hypobromite (CH3OBr). Optimized geometries, vibrational frequencies, and relative energies have been obtained for the various stationary points. The O-Br bond scission to CH3O + Br products and the 1,2 elimination pathway leading to HCHO + HBr appear to be the most important dissociation channels. Analogous paths from the isomeric BrCH2OH are also examined. The calculations are compared with the results for the other two similar systems, CH3OF and CH3OCl.

• 出版日期2002-9-1