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Evaluate the energy for the two MOs generated by combining two H1s AOs. Carry out the ca...

Evaluate the energy for the two MOs generated by combining two H1s AOs. Carry out the calculation for S12 = 0.15 0.30,and 0.45 to mimic the effect of decreasing the atomic separation in the molecule. Use the parameters H11 = H22 = -13.6 eV and H12 = -1.75S12 . Explain the trend that you observe in the results.

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Solutions For Problems in Chapter 12
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