Direct ab Initio Dynamics Studies of the Reactions of H with SiH 4- n Cl n ( n = 1−3)
✍ Scribed by Zhang, Qingzhu; Wang, Shaokun; Gu, Yueshu
- Book ID
- 121238831
- Publisher
- American Chemical Society
- Year
- 2002
- Tongue
- English
- Weight
- 92 KB
- Volume
- 106
- Category
- Article
- ISSN
- 1089-5639
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## Abstract The hydrogen abstraction reactions of Cl atom with a series of fluorinated alcohols, i.e., CH~3−__n__~F~__n__~CH~2~OH + Cl (__n__ = 1–3) (R1–R3) have been studied systematically by __ab initio__ direct dynamics method and the canonical variational transition state theory (CVT). The pote
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