EXCITATIONS FROM THE NONBONDING ORBITALS IN SYM-TETRAZINE
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Date
1979
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Ohio State University
Abstract
Ab initio configuration interaction calculations using minimal and double-zeta basis sets have been performed on the $^{1,3}n\Pi^{*}$ and $^{2}n$ cation states of sym-tetrazine. The interaction of the four nitrogen nonbonding orbitals and the resulting degree of localization (or symmetry breaking) is investigated. The interactions are discussed in terms of through-space and through-bond interactions. The results are compared to previous calculations on $pyrazine^{1}$. The potential surface of the excited $^{1,3}{B_{3u}} (n\Pi ^{*})$ states have been probed with the PRDDO method. The results shed light on the initial phases of the dissociation of sym-tetrazine into $2HCN + N_{2}$.
Description
$^{1}$W. R. Wadt, W. A. Goddard III and T. H. Dunning JR., Chem. Phys. 65, 438 (1976).
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