Theoretical study on the reaction of PH + with H 2O

Abstract

The doublet potential energy surface related to the reaction between PH + and H 2O 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 H 2O molecule can be attacked by either P terminal or H terminal on PH +. Among the four products, P 1(HOP + + H 2) and P 4(HPO + + H 2) are exothermic products while P 2(P + H 3O +) 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.