Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

10-1994

Journal or Book Title

Journal of Physical Chemistry

Volume

98

Issue

40

First Page

10072

Last Page

10078

DOI

10.1021/j100091a021

Abstract

The structures and energetics of the N202 isomers are predicted at several levels of theory. Both single reference and multireference based correlated methods were used to determine the structures and relative energies. Five high-energy minima were located above 2NO with QCISD(T)/6-311 +G(2df)//MP2/6-311 +G( d) (PT2F/6-311+G(2df)//MCSCF/6-31G(d)) relative energies of ca. 38 (51), 46 (51), 61 (74), 69 (74), and 68 (80) kcallmol for 1 ,2-diaza-3,4-dioxacyclobutene (1), bond stretch 1 ,3-diaza-2,4-dioxa[l.l.O]bicyclobutane (2), a-N202 (3), 4, and 1 ,3-diaza-2,4-dioxa[l.l.O]bicyclobutane (5), respectively. The effect of basis sets on structures is small within a given level of theory. The MCSCF structures agree reasonably with those of MP2.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry 96 (1994): 10072, doi:10.1021/j100091a021. Copyright 1994 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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