Electronic Structures and Spectra of Some Nitrogen-Oxygen Compounds
- 1 February 1961
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 34 (2), 547-555
- https://doi.org/10.1063/1.1700981
Abstract
The electronic structures and spectra of nitrite ion, nitrosomethane, nitrosamine, and nitrate ion have been calculated by a semiempirical method, which includes both the π‐electron system and, in a more limited manner, the σ‐electron system. The calculated transition energies and intensities for the first three compounds above agree fairly satisfactorily with experiment. For nitrate ion, however, it seems possible that the lowest observed transition may be a very low energy n→σ* transition, σ* being an antibonding σ orbital, rather than one of the n→π* transitions considered in the present work.Keywords
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