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.

提出了理论研究，以讨论基于不同水平的详细势能面的OH自由基氢抽象的复杂形成。比较了三个不同的三元ζ基础集和相应的扩充集，以讨论弱原子和分子相互作用的基础集依赖性。扫描几何中心的广义内部坐标以描述单体碰撞。氢键相互作用和空间效应通过波函数分析可视化。速率常数的计算结果在状态间精度方面，特别是在低温范围内，与实验和高度精确的势能面相比较。