An ELF and AIM study of NO2 and N2O4

Journal Article (Journal Article)

The B3LYP/cc-pvtz approach is used to obtain Kohn-Sham wavefunctions for NO2 and N2O4 and several related compounds. ELF and AIM analyses on these systems lead to a better understanding of the unusual character of the NN bond in N2O4 in which competing Lewis structures with one or two electrons on the nitrogen atom in NO2 lead to a very weak sigma covalent bond that receives essentially no bonding contribution from the pπ part of the molecule. © 2005 Elsevier B.V. All rights reserved.

Full Text

Duke Authors

Cited Authors

  • Chesnut, DB; Crumbliss, AL

Published Date

  • August 8, 2005

Published In

Volume / Issue

  • 315 / 1-2

Start / End Page

  • 53 - 58

International Standard Serial Number (ISSN)

  • 0301-0104

Digital Object Identifier (DOI)

  • 10.1016/j.chemphys.2005.04.002

Citation Source

  • Scopus