THE ELECTRONIC STRUCTURE OF THE GROUND AND SEVERAL LOW LYING EXCITED STATES OF N-C-C-H
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Date
1976
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Ohio State University
Abstract
The geometry, electron distribution, and relative energies of the ground and low-lying excited states of NCCH have been studied using molecular orbital theory supplemented with a modest configuration interaction. There are two low-lying triplets corresponding to the bent carbene, $NC-\mathop{C}_{..}-H$ and linear nitrene $\ddot{N}-C \equiv C-H$.
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Author Institution: Department of Chemistry, Michigan State University