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Theoretical study on the reaction of PH+ with H2O

✍ Scribed by Hongbo Xu; Huiling Liu; Jianchao Song; Yan Li; Yuhong Yang; Hao Tang; Xuri Huang

Publisher
Elsevier
Year
2011
Tongue
English
Weight
758 KB
Volume
966
Category
Article
ISSN
2210-271X

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✦ Synopsis

The doublet potential energy surface related to the reaction between PH + and H 2 O 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 2 O 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 3 O + ) and P 3 ðPOH þ 2 þ HÞ 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.

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