Abstract
Refined ab initio calculations on the dehydration and decarboxylation mechanisms of formic acid in the gaseous state above 670/sup 0/C are presented, taking into account the effect of electron correlation on both the geometries and energies of the different stationary points. The classical barrier heights of the two processes are much more affected by the quality of the basis set used at the SCF level and by the correlation corrections evaluated in a single-point energy calculations than by the reoptimization of the structures of the MP level.
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