Use the Moller Plesset 2 MP2 theory a very accurate method to obtain the

Use the moller plesset 2 mp2 theory a very accurate

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5. Use the Moller Plesset 2 (MP2) theory (a very accurate method) to obtain the optimized geometry, vibrational frequency, dipole moment, and acidity (HF àH++ F-) of HF (hydrogen fluoride). Note that the energy of H+ is zero since there are no electrons no need to run this calculation to calculate the acidity of HF! Use the following basis sets. STO-3G, 3-21G, 6-31G(d), 6-311+G(2d,p), and cc-pVDZ. Make a chart with the following data for each basis set: bond-distance, dipole moment, frequency, timing, and acidity energy. The experimental values are 0.9171 Å, 1.91 D, 4139 cm-1, and 1549.8 kJ/mol. What basis set do you consider sufficient for these calculations? The Spreadsheet button may be very helpful to obtain your data from several calculations. Basis Set Bond- distance Dipole movement Frequency Timing Acidity Energy Experimental 0.9171 1.91 4139 n/a 1549.8 STO-3G 0.975 1.23 4144 4.1 365.6293 3-21G 0.959 2.19 3756 4.0 426.5416 6-31G(d) 0.934 2.01 4040 6.1 516.6196 6-311+G(2d,p) 0.922 2.029 4135 8.0 580.4829 cc-pVDZ 0.920 1.95 4171 5.9 540.6637 cc-pVDZ has the closest bond-distance and dipole movement to the experimental values. 6- 31G(d) has the closest frequency to the experimental values. The acidity energy of all the basis sets were less than the experimental values. So for this case to get the closest values to the experimental values you should use the cc-pVDZ basis set.
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  • Summer '20
  • Atom, Electron, Molecule, Basis set, Highest Occupied Molecular Orbital

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