A theoretical study for the role of complex in hydrogen abstraction of OH

Abstract A theoretical study was presented to discuss complex formation on hydrogen abstraction of OH radicals based on detailed potential energy surface at different levels. Three different triple-ζ basis sets and the corresponding augmented sets were compared to discuss the basis set dependence for weak atomic and molecular interactions. The generalized internal coordinates of the geometric centres were scanned to describe monomer collision. Hydrogen bond interactions and steric effects were visualized by wave function analyses. Rate constant calculation results compared well with experiments and highly accurate potential energy surface in terms of state-to-state accuracy especially in low temperature range.