The Butadiene Wave Functions

The delocali2Ted butadiene ijj functions are of the form CiXj + C2X2 + CjXs + C4X4, with the magnitude and sign of c 

This is the most widely quoted benzene resonance energy, but one must recognize that resonance energy is an unusually artificial concept in that it represents the difference in energy of formation expected for some purely hypothetical molecule and an actual molecule. The choice of hypothetical model is arbitrary to the point of exasperation. Estimates of the true resonance energy of benzene range from 10 to 70 kcal./mole.  

We shall calculate the coefficients of the occupied orbitals with X = -1.61804 and —0.61804. 

It will be convenient to tabulate the results as shown in Table 2—1. Here Cj is obtained as the quotient of Cj /cj divided by 

The final wave functions are i ji = 0. 3717Xi + 0. 6015X2 + 0. 6015X3 + 0. 3717X4 

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The butadiene wave functions (a) using the free election model and (b) using the Htlckel method... 

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