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陳宏毅的第九週作業

Find the transition state structure and calculate the barrier height (ΔV) for the following reaction.
reaction:HNC → HCN
methods : MP2/aug-cc-pVTZ、MP2/6-31+G**

 

8

 

 

 

Calculate the k(rate constant) at different temperatures (at least 3 different temperatures) for the following reaction and plot of ln(k) versus 1000/T then compare with the experimental values. 

reaction:CH4 +OH․→ H2O + CH3
reaction:CD+OH․→ H2O(1 H will replace by D) + CD3
methods : MP2/aug-cc-pVTZ、MP2/6-31+G**

 

5

46

6

66

 

 

 

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