How does electron delocalization affect the electronic energy? A survey of neutral poly-nitrogen clusters

Article ID	Journal	Published Year	Pages	File Type
5395099	Computational and Theoretical Chemistry	2011	6 Pages	PDF

Abstract

âº The relationship between the electron delocalization and electronic energy is studied. âº Two different classes of molecules among pure poly-nitrogen clusters is verified. âº Geometry of clusters affects the degree of energy decrease in poly-nitrogen species. âº Electron delocalization reduces the energy of planar molecules more than 3D-species.

Keywords

QTAIM DFT Ab initio Stabilization energy Nitrogen clusters Delocalization index

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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How does electron delocalization affect the electronic energy? A survey of neutral poly-nitrogen clusters

Authors

Jamshid Najafpour, Cina Foroutan-Nejad, Gholam Hossein Shafiee, Maryam Kordi Peykani,