Computational study on mechanism of hydrogen abstraction and selenium insertion in the reaction of triplet and singlet selenium atom with hydrogen selenide
β Scribed by Moein Goodarzi; Morteza Vahedpour; Leila Karimi
- Book ID
- 116380050
- Publisher
- Elsevier
- Year
- 2012
- Tongue
- English
- Weight
- 717 KB
- Volume
- 980
- Category
- Article
- ISSN
- 2210-271X
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## Abstract A direct dynamics study is carried out for the hydrogen abstraction reactions Cl + CH~4β__n__~F~__n__~ (__n__ = 1β3) in the temperature range of 200β1000 K. The minimum energy paths (MEPs) of these reactions are calculated at the BH&HβLYP/6β311G(d,p) level, and the energies along the ME
The hydrogen and oxygen abstraction mechanism for the radical-radical reaction of CH 3 S with HOO has been investigated at the CCSD(T)/aug-cc-pVDZ//B3LYP/6-311+G(d,p) level of theory on both the singlet and triplet potential energy profiles. Four hydrogen abstraction channels and one oxygen abstract
## Abstract The mechanisms of the reactions: CH~3~CFCl~2~ + Cl (R1) and CH~3~CF~2~Cl + Cl (R2) are studied over a wide temperature range (200β3000 K) using the dualβlevel direct dynamics method. The minimum energy path calculation is carried out at the MP2/6β311G(d,p) and B3LYP/6β311G(d,p) levels,