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An ELF and AIM study of NO2 and N2O4

Publication ,  Journal Article
Chesnut, DB; Crumbliss, AL
Published in: Chemical Physics
August 8, 2005

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.

Duke Scholars

Published In

Chemical Physics

DOI

ISSN

0301-0104

Publication Date

August 8, 2005

Volume

315

Issue

1-2

Start / End Page

53 / 58

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences
 

Citation

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Chesnut, D. B., & Crumbliss, A. L. (2005). An ELF and AIM study of NO2 and N2O4. Chemical Physics, 315(1–2), 53–58. https://doi.org/10.1016/j.chemphys.2005.04.002
Chesnut, D. B., and A. L. Crumbliss. “An ELF and AIM study of NO2 and N2O4.” Chemical Physics 315, no. 1–2 (August 8, 2005): 53–58. https://doi.org/10.1016/j.chemphys.2005.04.002.
Chesnut DB, Crumbliss AL. An ELF and AIM study of NO2 and N2O4. Chemical Physics. 2005 Aug 8;315(1–2):53–8.
Chesnut, D. B., and A. L. Crumbliss. “An ELF and AIM study of NO2 and N2O4.” Chemical Physics, vol. 315, no. 1–2, Aug. 2005, pp. 53–58. Scopus, doi:10.1016/j.chemphys.2005.04.002.
Chesnut DB, Crumbliss AL. An ELF and AIM study of NO2 and N2O4. Chemical Physics. 2005 Aug 8;315(1–2):53–58.
Journal cover image

Published In

Chemical Physics

DOI

ISSN

0301-0104

Publication Date

August 8, 2005

Volume

315

Issue

1-2

Start / End Page

53 / 58

Related Subject Headings

  • Chemical Physics
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
  • 02 Physical Sciences