Year 2005, Month 12 (Section Full Articles, Page 2735)
Electronic structure of 1,3-dinitrobenzene radical anion:
a multiconfigurational quantum chemical study
M. N. Mikhailov (a), A. S. Mendkovich (a), M. B. Kuz´minskii (a), V. A. Kapranov (b), and
A. I. Rusakov (b)
The structure of 1,3-dinitrobenzene radical anion in the doublet ground and lowest excited states was studied by ab initio multiconfiguration CASSCF methods. The results of calculations suggest the existence of one symmetrical and two asymmetrical structures of the radical anion. The energies of these structures were estimated.
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