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Real Space Ab Initio Molecular Dynamics Simulations for the Reactions of OH Radical/OH Anion with Formaldehyde

✍ Scribed by Takahashi, Hideaki; Hori, Takumi; Wakabayashi, Tadafumi; Nitta, Tomoshige


Book ID
127262461
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
108 KB
Volume
105
Category
Article
ISSN
1089-5639

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Direct ab initio dynamics studies on the
✍ Li Wang; Jing-Yao Liu; Ze-Sheng Li; Chia-Chung Sun πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 153 KB πŸ‘ 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