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Accurate ab initio quartic force fields for the ions HCO(+) and HOC(+)The quartic force fields of HCO(+) and HOC(+) have been computed using augmented coupled cluster methods and basis sets of spdf and spdfg quality. Calculations on HCN, CO, and N2 have been performed to assist in calibrating the computed results. Going from an spdf to an spdfg basis shortens triple bonds by about 0.004 A, and increases the corresponding harmonic frequency by 10-20/cm, leaving bond distances about 0.003 A too long and triple bond stretching frequencies about 5/cm too low. Accurate estimates for the bond distances, fundamental frequencies, and thermochemical quantities are given. HOC(+) lies 37.8 +/- 0.5 kcal/mol (0 K) above HCO(+); the classical barrier height for proton exchange is 76.7 +/- 1.0 kcal/mol.
Document ID
19930063531
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Martin, J. M. L.
(NASA Ames Research Center Moffett Field, CA, United States)
Taylor, Peter R.
(San Diego Supercomputer Center CA, United States)
Lee, Timothy J.
(NASA Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 16, 2013
Publication Date
July 1, 1993
Publication Information
Publication: Journal of Chemical Physics
Volume: 99
Issue: 1
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
93A47528
Funding Number(s)
CONTRACT_GRANT: NSF ASC-89-02825
Distribution Limits
Public
Copyright
Other

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