(一)Please use ChatGPT to explore a thematic series of questions within the scope of computational chemistry and follow up with further inquiries about any unfamiliar terms  ( except homework )

 

(二)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**

• ΔV≠=E(TS)-E(HNC)

(三)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：CD₄ +OH․→ H₂O(1 H will replace by D) + CD₃․
methods : MP2/aug-cc-pVTZ、MP2/6-31+G**

Hint: The plot should be an Arrhenius plot

• MP2/6-31+G**

• MP2/aug-cc-pVTZ

• Conclusion: When the temperature rises, the rate constant (k) typically increases.