Theoretical investigation of intersystem crossing in the cyanonitrene molecule, (NCN)-N-1 -> (NCN)-N-3

Pfeifle, M; Georgievskii, Y; Jasper, AW; Klippenstein, SJ

Pfeifle, M (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.

JOURNAL OF CHEMICAL PHYSICS, 2017; 147 (8):

Abstract

The NCN diradical is an important intermediate of prompt nitric oxide formation in flames. The mechanism of intersystem crossing (ISC) in the NCN mole......

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