## Abstract A dualβlevel direct dynamics method is employed to reveal the dynamical properties of the reaction of CHF~2~CF~2~OCH~3~ (HFEβ254pc) with Cl atoms. The optimized geometries and frequencies of the stationary points and the minimum energy path (MEP) are calculated at the B3LYP/6β311G(d,p)
Direct ab initio dynamics calculations on the rate constants for the hydrogen-abstraction reaction of C2H5F with O (3P)
β Scribed by Jing-yao Liu; Ze-sheng Li; Zhen-wen Dai; Xu-ri Huang; Chia-chung Sun
- Publisher
- Springer
- Year
- 2002
- Tongue
- English
- Weight
- 234 KB
- Volume
- 108
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
Direct ab initio dynamic calculations are performed on the reactions of atomic hydrogen with GeD(n)(CH(3))(4-n) (n = 1-4) over the temperature range 200-2000 K at the PMP4SDTQ/6-311 +G(3df,2p)//MP2/6-31 +G(d) (for n = 2-4) and G2//MP2/6-31 +G(d) (for n = 1) levels. The corresponding k(H)/k(D) ratios
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
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The rate constants of the reactions of ethoxy (C 2 H 5 O), i-propoxy (i-C 3 H 7 O) and npropoxy (n-C 3 H 7 O) radicals with O 2 and NO have been measured as a function of temperature. Radicals have been generated by laser photolysis from the appropriate alkyl nitrite and have been detected by laser-