The H2CO potential energy surface:: advanced ab initio and density functional theory study

The ground state potential energy surface of formaldehyde (H2CO) was investigated with a variety of Gaussian based ab initio methods (G2, CBS-Q, CBS-QB3, G3, G3B3) as well as the B3LYP density functional theory with small (6-31G(d), as implemented in the G3B3 method) to the very large 6-311++G(3df, 3pd) basis set. In this work, we have considered the decomposition of H2CO into H-2 + CO (with an average theoretical to experimental error of around 1.5%), as well as the isomerization barriers, activation barriers and heats of reaction. (C) 2003 Elsevier B.V. All rights reserved.