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On the bond distance in methaneThe equilibrium bond distance in methane has been optimized using coupled-pair functional and contracted CI wave functions, and a Gaussian basis that includes g-type functions on carbon and d-type functions on hydrogen. The resulting bond distance, when corrected for core-valance correlation effects, agrees with the experimental value of 2.052 a(0) to within the experimental uncertainty of 0.002 a(0). The main source of error in the best previous studies, which showed discrepancies with experiment of 0.007 a(0) is shown to be basis set incompleteness. In particular, it is important that the basis set be close to saturation, at least for the lower angular quantum numbers.
Document ID
19880053972
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Bowen-Jenkins, Philippa
(Stockholm Univ. Sweden)
Pettersson, Lars G. M.
(Stockholm Univ. Sweden)
Siegbahn, Per
(Stockholm, Universitet Sweden)
Almlof, Jan
(Minnesota, University Minneapolis, United States)
Taylor, Peter R.
(NASA Ames Research Center Moffett Field; Eloret Institute, Sunnyvale, CA, United States)
Date Acquired
August 13, 2013
Publication Date
June 1, 1988
Publication Information
Publication: Journal of Chemical Physics
Volume: 88
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
88A41199
Funding Number(s)
CONTRACT_GRANT: NCC2-371
Distribution Limits
Public
Copyright
Other

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