Electronic structure of the azide ion using the SCF Xα SW method |
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| Authors: | C.R. Fischer P.J. Kemmey W.G. Klemperer |
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| Affiliation: | Department of Physics, Queens College of CUNY, Flushing, New York 11367, USA;Feltman Research Laboratories, Picatinny Arsenal, Dover, New Jersey 07801, USA;Department of Chemistry, Columbia University, New York, New York 10027, USA |
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| Abstract: | The electronic structure of the azide ion is investigated using the SCF Xα scattered wave method. Calculated ionization energies are compared with values determined by electron spectroscopy. Transition state calculations for πg → π*u, σu → π*u and σg → π*u single electron transitions yield excitation energies near 5.7, 11.0, and 12.0 eV respectively. |
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