Thats a unique idea.You should consider the following idea to enhance your idea so that it would impact uniquely: 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 are then calculated in order to determine the kinetic isotope effect for the four reactions. For the simplest GeD 4 +H reaction, the only one that has available experimental data, the calculated canonical variational transition state theory incorporates small-curvature tunneling correction (CVT/SCT) thermal rate constants, and the k H /k D  values are in good agreement with the experimental values within the experimental temperature range 293-550 K. For the four GeD n (CH 3 ) 4  -  4  (n = 1-4) reactions, the variational effect is small over the whole temperature range, whereas the small-curvature effect is important in the lor temperature range. Finally, the overall rate constants are fitted to the three-parameter expression over the whole temperature range 200-2000 K as 5.8 × 10 8 T 1  .  6  8 exp(-929/T), 1.7 × 10 8 T 1  .  8  0 exp(-691/T), 2.58 × 10 8 T 1  .  7  1 exp(-706/T), and 1.0 × 10 7 T 2  .  0  8 exp(-544/T) cm 3  mol -  1  s -  1  for the n = 4, 3, 2, and I reactions. Our work may represent the first theoretical study of the kinetic isotope effect for the H-attack on the Ge-H bonding.
['Yang Wu', 'Yi-hong Ding', 'Jing-Fa Xiao', 'Ze-Sheng Li', 'Xu-Ri Huang', 'Chia-Chung Sun']
I am writing a research paper on a idea Direct ab initio dynamics study on the rate constants and kinetic isotope effect for the reactions of H atoms with GeDn(CH3)4−n (n = 1–4)
[{"from": "human", "value": "I am writing a research paper on a idea Direct ab initio dynamics study on the rate constants and kinetic isotope effect for the reactions of H atoms with GeDn(CH3)4\u2212n (n = 1\u20134)"}, {"from": "gpt", "value": "Thats a unique idea.You should consider the following idea to enhance your idea so that it would impact uniquely: 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 are then calculated in order to determine the kinetic isotope effect for the four reactions. For the simplest GeD 4 +H reaction, the only one that has available experimental data, the calculated canonical variational transition state theory incorporates small-curvature tunneling correction (CVT/SCT) thermal rate constants, and the k H /k D  values are in good agreement with the experimental values within the experimental temperature range 293-550 K. For the four GeD n (CH 3 ) 4  -  4  (n = 1-4) reactions, the variational effect is small over the whole temperature range, whereas the small-curvature effect is important in the lor temperature range. Finally, the overall rate constants are fitted to the three-parameter expression over the whole temperature range 200-2000 K as 5.8 \u00d7 10 8 T 1  .  6  8 exp(-929/T), 1.7 \u00d7 10 8 T 1  .  8  0 exp(-691/T), 2.58 \u00d7 10 8 T 1  .  7  1 exp(-706/T), and 1.0 \u00d7 10 7 T 2  .  0  8 exp(-544/T) cm 3  mol -  1  s -  1  for the n = 4, 3, 2, and I reactions. Our work may represent the first theoretical study of the kinetic isotope effect for the H-attack on the Ge-H bonding."}]