Mechanisms for N 3 formation in radiated solid nitrogen: Computational predictions including excited electronic states

A computational investigation of the azide radical formation from two N 2 molecules was carried out employing the CASSCF and MRCI electronic structure methods. Potential energy curves were built considering various electronic excited states along proposed reaction coordinates. Reaction paths with C...

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Veröffentlicht in:	International journal of quantum chemistry 2021-04, Vol.121 (7)
Hauptverfasser:	Silva, Mateus Xavier, Belchior, Jadson Cláudio, Galvão, Breno Rodrigues Lamaghere
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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