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A New Potential Energy Surface for N+O2: Is There an NOO Minimum?We report a new calculation of the N+02 potential energy surface using complete active space self-consistent field internally contracted configuration interaction with the Dunning correlation consistent basis sets. The peroxy isomer of N02 is found to be a very shallow minimum separated from NO+O by a barrier of only 0.3 kcal/mol (excluding zero-point effects). The entrance channel barrier height is estimated to be 8.6 kcal/mol for ICCI+Q calculations correlating all but the Ols and N1s electrons with a cc-p VQZ basis set.
Document ID
19970014890
Acquisition Source
Ames Research Center
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Walch, Stephen P.
(Thermoscience Inst. Moffett Field, CA United States)
Date Acquired
August 17, 2013
Publication Date
March 8, 1995
Publication Information
Publication: Journal of Chemical Physics
Publisher: American Inst. of Physics
Volume: 102
Issue: 10
ISSN: 0021-9606
Subject Category
Inorganic And Physical Chemistry
Report/Patent Number
NASA-CR-203216
NAS 1.26:203216
Accession Number
97N71258
Funding Number(s)
CONTRACT_GRANT: NCC2-478
CONTRACT_GRANT: NAS2-14031
Distribution Limits
Public
Copyright
Public Use Permitted.
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