Direct ab initio dynamics study on the r
โ
Yang Wu; Yi-Hong Ding; Jing-Fa Xiao; Ze-Sheng Li; Xu-Ri Huang; Chia-Chung Sun
๐
Article
๐
2002
๐
John Wiley and Sons
๐
English
โ 177 KB
๐ 2 views
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