Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

3-1993

Journal or Book Title

Journal of Chemical Physics

Volume

98

Issue

5

First Page

3845

Last Page

3849

DOI

10.1063/1.464013

Abstract

The stability with respect to spin‐forbidden radiationless decay of the previously reported [J. Chem. Phys. 88, 7248 (1988)] asymmetric dimer of NO, N–N–O–O (a‐N2O2) is considered. The spin‐allowed decay channel a‐N2O2(1 A’)→N2O(X1Σ+)+O(1 D) is endoergic. However, the spin‐forbidden decay channel a‐N2O2(1 A’)→N2O(X1Σ+)+O(3 P) is exoergic. Large scale multireference configuration interactionwave functions, approximately 300 000–1 400 000 configuration state functions, based on double zeta polarization and triplet zeta polarization bases are used to study this process. The minimum energy crossing of the ground singlet 1 A’ state and the lowest excited triplet 3 A‘ state was determined as was the interstate spin–orbit coupling. This electronic structure data was used in the context of a simple one‐dimensional model to show that a‐N2O2 is rapidly predissociated to N2O(X1Σ+) and O(3 P).

Comments

The following article appeared in Journal of Chemical Physics 98 (1993): 3845, and may be found at http://dx.doi.org/10.1063/1.464013.

Rights

Copyright 1993 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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