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.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry A 101 (1997): 4283, doi:10.1021/jp970656n. Copyright 1997 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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