Molecular orbital study of molecular nitrogen fixation

The model systems of molecular nitrogen fixation [N2 + H]⋅, [N2 + H]+, [N2 + H]−, [N2 + H2], [N2 + H2]+, and [N2 + H2]− were studied by the semiempirical INDO method. The study was based on the formal analogy between the catalytic reactions and the photochemical, radical, and ionic reactions on the...

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Veröffentlicht in:	International journal of quantum chemistry 1979-09, Vol.16 (3), p.485-500
Hauptverfasser:	Turi Nagy, L., Pelikán, P., Liška, M., Haring, M., Čeppan, M., Breza, M.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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