SYMMETRY BROKEN WAVE FUNCTIONS FOR THE ELECTRONIC STATES OF NITROGEN HETEROCYCLES
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Date
1982
Journal Title
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Publisher
Ohio State University
Abstract
A recent publication has demonstrated the importance of using symmetry broken wave functions to describe the $^{1}B_{3\mu}$ and $^{1}B_{2g} n\pi ^{\ast}$ states of $pyrazine.^{1}$ In the present work we utilize the PRDDO approximation to examine both singlet and triplet states of $n\pi^{\ast}$ and $n\pi^{\ast}$ character for several azines. In most cases one obtains lower RHF energies for the symmetry broken solutions than for solutions that retain the full symmetry of the nuclear framework. Triplet states generally show less lowering than singlets which is consistent with our finding that electron-electron repulsion is lower for the symmetry broken wave functions. We will also discuss the effect of symmetry breaking on the electron-nuclear attraction and on the average electronic kinetic energy.
Description
$^{1}$D.A. Kleier, R.L. Martin, W.R. Wadt, W.R. Moomaw, J.Am. Chem. Soc., 104, 60 (1982).