An ELF and AIM study of NO2 and N2 O4
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
APA
Chicago
ICMJE
MLA
NLM
Chesnut, D. B., & Crumbliss, A. L. (2005). An ELF and AIM study of NO2 and N2 O4 . 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 N2 O4 .” 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 N2 O4 . 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 N2 O4 .” 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 N2 O4 . Chemical Physics. 2005 Aug 8;315(1–2):53–58.
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