STUDY OF METHANETRIOL DECOMPOSITION MECHANISMS

摘要

Using ab initio HF/6-31G** and MP2/6-31G** calculations alternative reactions HC(OH)(3) --> HCO2H + H2O and HC(OH)(3) + H2O --> HCO2H + 2H(2)O are investigated and the results are compared with relevant PM3, HF/3-21G, and HF/6-31G data. Reactant and product complexes as well as transition states are located on corresponding potential energy surfaces. (C) 1996 John Wiley & Sons, Inc. [References: 15]