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Theoretical Study on the Reaction Mechanisms of C 2 H with O 2

โœ Scribed by Li, Laicai; Deng, Ping; Tian, Anmin; Xu, Minghou; Wong, Ning-Bew


Book ID
127196833
Publisher
American Chemical Society
Year
2004
Tongue
English
Weight
115 KB
Volume
108
Category
Article
ISSN
1089-5639

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Theoretical study on the reaction of PH+
โœ Hongbo Xu; Huiling Liu; Jianchao Song; Yan Li; Yuhong Yang; Hao Tang; Xuri Huang ๐Ÿ“‚ Article ๐Ÿ“… 2011 ๐Ÿ› Elsevier ๐ŸŒ English โš– 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