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FONO - A difficult case for theory and experimentHigh levels of ab initio theory are used to investigate the equilibrium structures, vibrational spectra, and relative energetics of FNO2, cis-FONO, and trans-FONO isomers. FNO2 is determined to be 36.9 +/- 2.5 kcal/mol (0 K) more stable than cis-FONO, which is more stable than trans-FONO by 2.5 +/- 1.0 kcal/mol (0 K). The molecular structure of cis-FONO is shown to have typical F-O and central O-N single bond distances, indicating that cis-FONO has a structure analogous to HONO. The computed vibrational spectrum of cis-FONO is shown to be consistent with IR matrix isolation experiments, including isotopic shifts. The experimentally deduced structure of FONO is shown to be incorrect because one of the vibrational bands included in the normal coordinate analysis is either a combination band or an overtone.
Document ID
19920073742
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Lee, Timothy J.
(NASA Ames Research Center Moffett Field, CA, United States)
Rice, Julia E.
(IBM Almaden Research Center San Jose, CA, United States)
Date Acquired
August 15, 2013
Publication Date
September 15, 1992
Publication Information
Publication: Journal of Chemical Physics
Volume: 97
Issue: 6, Se
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
92A56366
Distribution Limits
Public
Copyright
Other

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