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\begin{displaymath}S_{1-2} = S_{2-1} = \int p_2 ( p_z \sin \theta_{1-2} + p_y \cos \theta_{1-2}) d \tau
\end{displaymath} (2)

and since p2 is a py orbital and orthogonal to pz we know that the first term vanishes, so,

 \begin{displaymath}
S_{1-2} = \int p_2 ( p_y \cos \theta_{1-2}) d \tau
= <p_{y_2}\vert p_{y_1}> \cos \theta_{1-2}
\end{displaymath}

\cos \theta_{1-2} \end{displaymath}">

(3)

since p2 and py are identical, normalized p orbitals, parallel to each other, i.e., the standard Hückel assumption.

Normally, the exchange integrals are declared proportional to the overlap integrals, so we now turn our attention to these exchange integrals.


Carl David
1999-06-16