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Ab Initio and Kinetic Calculations for the Reactions of H with (CH 3 ) (4- n ) GeH n ( n = 1, 2, 3, 4)

✍ Scribed by Zhang, Qingzhu; Zhang, Dongju; Wang, Shaokun; Gu, Yueshu


Book ID
125959617
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
95 KB
Volume
106
Category
Article
ISSN
1089-5639

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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