2022/12/06 作業

Calculate the k(rate constant) in different temperature for the following reaction and plot of ln(k) versus 1000/T then compare with the experimental values.

reaction ：

CH4 +OH․→ H2O + CH3․

NH3 +OH․→ H2O + NH2․

method：

(1)MP2/aug-cc-pVTZ
(2)CCSD(T)/aug-cc-pVTZ//MP2/aug-cc-pVTZ

step1 : Calculate TS of CH4OH and NH3OH in Gaussian.

step 2 : find Gibbs energy of TS in outfiles 

step 3 : find Gibbs energy of CH4 and OH in outfiles and Calculate k

output files : OH 77K、298K、373K
                     CH4 77K、298K、373K

                     CH4OH 77K、298K、373K

CH4OH 實驗值來源

NH3OH 實驗值來源