| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9575227 | Chemical Physics | 2005 | 6 Pages |
Abstract
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 pÏ part of the molecule.
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Authors
D.B. Chesnut, A.L. Crumbliss,