Effect of an S1/S0 Conical Intersection on the Chemistry of Nitramide in Its Ground State. A Comparative CASPT2 Study of the Nitro-Nitrite Isomerization Reactions in Nitramide and Nitromethane

The potential energy surfaces for the dissociation of nitramide (NH2NO2 → NH2 + NO2) and nitromethane (CH3NO2 → CH3 + NO2) and the nitro-nitrite rearrangement of these nitrocompounds (RNO2 → RONO) as well as the dissociations of the nitrite isomers (RONO → RO + NO) have been studied with the second-...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2006-07, Vol.110 (26), p.8221-8226
Hauptverfasser:	Soto, Juan, Arenas, Juan F, Otero, Juan C, Peláez, Daniel
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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