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An Accurate Quartic Force Field and Vibrational Frequencies for HNO and DNOAn accurate ab initio quartic force field for HNO has been determined using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations, CCSD(T), in conjunction with the correlation consistent polarized valence triple zeta (cc-pVTZ) basis set. Improved harmonic frequencies were determined with the cc-pVQZ basis set. Fundamental vibrational frequencies were determined using a second-order perturbation theory analysis and also using variational calculations. The N-0 stretch and bending fundamentals are determined well from both vibrational analyses. The H-N stretch, however, is shown to have an unusually large anharmonic correction, and is not well determined using second-order perturbation theory. The H-N fundamental is well determined from the variational calculations, demonstrating the quality of the ab initio quartic force field. The zero-point energy of HNO that should be used in isodesmic reactions is also discussed.
Document ID
19970011382
Acquisition Source
Ames Research Center
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Dateo, Christopher E.
(Thermoscience Inst. Moffett Field, CA United States)
Lee, Timothy J.
(NASA Ames Research Center Moffett Field, CA United States)
Schwenke, David W.
(NASA Ames Research Center Moffett Field, CA United States)
Date Acquired
August 17, 2013
Publication Date
October 1, 1994
Publication Information
Publication: Journal of Chemistry and Physics
Volume: 101
Issue: 7
ISSN: 0021-9606
Subject Category
Inorganic And Physical Chemistry
Report/Patent Number
NAS 1.26:202743
NASA-CR-202743
Accession Number
97N70797
Funding Number(s)
CONTRACT_GRANT: NAS2-14031
CONTRACT_GRANT: NCC2-737
Distribution Limits
Public
Copyright
Public Use Permitted.
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