A semiempirical SCF-MO (MINDO/2) method has been applied to evaluate energy changes of a hypothetical unimolecular dehydrogenation of methyl alcohol in the three-dimensional gas phase. The calculated results have been used to make a potential energy surface and to determine the atomic configuration of the activated complex. It has been shown that the kinetic isotope effect calculated by using the proposed activated complex model agrees well with the observed isotope effect for the dehydrogenation of methyl alcohol over the liquid indium. The implication of this agreement has been discussed from two different standpoints.
|Number of pages||6|
|Journal||Journal of Catalysis|
|Publication status||Published - 1976 Jan 1|
ASJC Scopus subject areas
- Physical and Theoretical Chemistry