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Theoretical study on adsorption and proton exchange reaction of H2O on H-form zeolite

✍ Scribed by Nobuo Tajima; Tetsuya Taketsugu; Kimihiko Hirao


Book ID
108430592
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
632 KB
Volume
218
Category
Article
ISSN
0301-0104

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Theoretical study on the reaction of PH+
✍ Hongbo Xu; Huiling Liu; Jianchao Song; Yan Li; Yuhong Yang; Hao Tang; Xuri Huang πŸ“‚ Article πŸ“… 2011 πŸ› Elsevier 🌐 English βš– 758 KB

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 eith