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Direct ab Initio Dynamics Studies of the Hydrogen Abstraction Reactions of Hydrogen Atom with Fluoromethanes

โœ Scribed by Maity, Dilip K.; Duncan, Wendell T.; Truong, Thanh N.


Book ID
126795034
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
114 KB
Volume
103
Category
Article
ISSN
1089-5639

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Direct ab initio dynamics studies on the
โœ Li Wang; Jing-Yao Liu; Ze-Sheng Li; Chia-Chung Sun ๐Ÿ“‚ Article ๐Ÿ“… 2004 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 153 KB ๐Ÿ‘ 2 views

The hydrogen abstract reactions of OH radicals with HOF (R1), HOCl (R2), and HOBr (R3) have been studied systematically by a dual-level direct-dynamics method. The geometries and frequencies of all the stationary points are optimized at the MP2/6-311+G(2d, 2p) level of theory. A hydrogen-bonded comp