Vibrational mode analysis on mechanism of the catalyzed thermal decomposition of formic acid

Abstract

Vibrational mode analysis on mechanism of the pyrolysis of formic acid in the gas-phase catalyzed by water dimer or formic acid itself is proposed for the first time. All species involved in the reaction have been optimized utilizing the gaussian 98 procedure package at the B3LYP/6-311++G(d,p) level. In this study, we also analyze the vibrational mode on the mechanism to elucidate the relationships of the intermediates, transition states and products. The extensive investigation shows that the reaction mechanism is reliable.