Question: For the HF molecule, find the predicted bond length, dipole moment, electronic energy including nuclear repulsion, and unscaled harmonic vibrational frequency using the following calculations.
For the HF molecule, find the predicted bond length, dipole moment, electronic energy including nuclear repulsion, and unscaled harmonic vibrational frequency using the following calculations. Also, if your program calculates these, give the predicted values of the thermodynamic quantities Uo298 - Uo0 and So298.
(a) MP2(FC)/6-31G*;
(b) MP4(FC)/6-31G*. (You can do these using the WebMO Demo Server.) Compare with HF/6-31G* and experimental values. Note that frozen core is the default option in most programs and need not be specified.
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