Knowledge Bank

A priori quantum mechanical calculations have been carried out on the lowest $\mathrm{<mrow\; data-mjx-texclass="ORD">2</mrow>}E$ state of $CH3$. For pyramidal geometry the lowest energy Self Consistent Field wavefunction for $\mathrm{<mrow\; data-mjx-texclass="ORD">2</mrow>}E$ is $1a22a23a21e3$, while for planar geometry the lowest electron configuration is $1a22a21e42e$ where the 2e orbital is diffuse. Configuration interaction calculations (1342 configurations) were carried out to investigate the mixing of these two configurations in the true $\mathrm{<mrow\; data-mjx-texclass="ORD">2</mrow>}E$ wavefunction as a function of inversion angle. This work was performed under the auspices of the U.S. Atomic Energy Commission.