The bimolecular pyrolysis of acetic acid: an ab initio study
Author/Authors :
Bencivenni، نويسنده , , Jonathan L. and Losada، نويسنده , , S.Calvo and Pieretti، نويسنده , , A. and Quirante، نويسنده , , J.J.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 1997
Pages :
5
From page :
26
To page :
30
Abstract :
An ab initio study of a bimolecular mechanism for the pyrolysis of acetic acid is reported. At the best method employed (MP2/6-31G∗) a six-site transition state is localised. Energy single-point calculations were performed up to MP4(SDTQ)/6-31G∗//MP2/6-31G∗.
