Campus Units
Chemistry
Document Type
Article
Publication Version
Published Version
Publication Date
6-1997
Journal or Book Title
Journal of Physical Chemistry A
Volume
101
Issue
23
First Page
4283
Last Page
4289
DOI
10.1021/jp970656n
Abstract
The kinetic stability with respect to dissociation to two NO molecules was studied for several high-energy isomers of N2O2 using multiconfigurational wave functions. All of these isomers are 50−80 kcal/mol higher in energy than 2NO. Three N2O2 isomers (a four-membered D2hisomer, a planar C2v isomer, and a bicyclic C2v isomer) are found to be kinetically stable: the estimated barriers to dissociation are about 40 kcal/mol for the D2h isomer and about 20 kcal/mol for each of the other two isomers. Reaction paths for their dissociation were determined using the intrinsic reaction coordinate method and multiconfigurational wave functions.
Copyright Owner
American Chemical Society
Copyright Date
1997
Language
en
File Format
application/pdf
Recommended Citation
Chaban, Galina; Gordon, Mark S.; and Nguyen, Kiet A., "Potential Energy Surfaces for Dissociation Reactions of High-Energy Isomers of N2O2" (1997). Chemistry Publications. 318.
https://lib.dr.iastate.edu/chem_pubs/318
Comments
Reprinted (adapted) with permission from Journal of Physical Chemistry A 101 (1997): 4283, doi:10.1021/jp970656n. Copyright 1997 American Chemical Society.