OH与PO反应中的O原子交换机理

摘要

Oxygen atom exchange reaction mechanism between OH and PO has been investigated using UB3LYP and UMP2 methods with 6-311 + +G(3df, 3pd) and 6-31 1 + +G(d,p) basis sets. Calculated results suggest that the reaction between OH and PO should exchange oxygen atom rapidly because the barrier to isomerization is significantly less than the HO-PO bond dissociation energy of the HOPO adduct.%使用UB3LYP和UMP2方法在6-311++G(3df,3pd)和6-311++G(d,p)基组水平下对OH和PO反应过程中的氧原子交换机理进行了研究.计算结果表明,由于HOPO分子的H转移势垒比HO-PO的键解离能小得多,所以在这个反应过程中氧原子能快速地交换.