Theoretical study on the reaction of PH+ with H2O

The doublet potential energy surface related to the reaction between PH+ and H2O is investigated at the B3LYP/6-311G(d), CCSD(T)/6-311+G(2df,2pd) (single-point), MP2/6-311+G(2d,p), and G3B3 levels. A total of four products are generated via two entrances and H2O molecule can be attacked by either P terminal or H terminal on PH+. Among the four products, P1(HOP+ + H2) and P4(HPO+ + H2) are exothermic products while P2(P + H3O+) and P 3 ( POH 2 + + H ) are endothermic. All of them have been detected in the experimental process. Our study may provide useful information for understanding the reaction mechanism under different experimental and interstellar conditions.