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Theoretical studies on reaction mechanism of H2with COS

✍ Scribed by Riguang Zhang; Lixia Ling; Baojun Wang

Publisher
Springer-Verlag
Year
2010
Tongue
English
Weight
579 KB
Volume
16
Category
Article
ISSN
1610-2940

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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