Question: Perform single-point HF/3-21G calculations on H2O with the bond lengths held constant at 0.96 and the bond angle taken as 100o, 102o, 104o, 106o,
Perform single-point HF/3-21G calculations on H2O with the bond lengths held constant at 0.96 Å and the bond angle taken as 100o, 102o, 104o, 106o, 108o, 110o, and 112o. Plot the energies versus bond angle and decide what order polynomial will give a good fit to the data. Use a graphing program or spreadsheet to fit the data with such a polynomial and find the 3-21G minimum-energy angle at this bond length
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The following HF321G energies as a function of bond angle are foun... View full answer
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