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A priori predictions of the rotational constants for protonated formaldehyde and protonated methanolProtonated formaldehyde and protonated methanol are candidate interstellar molecules and models for classes of protonated oxygen compounds. Ab initio molecular orbital theory has been used to compute rotational constants to guide spectroscopic searches both in the laboratory and in space. The ab initio results are empirically correct to account for systematic deficiencies in the theory and zero-point vibrational effects; they are expected to be accurate to about + or - 2 percent. For H2COH(+) the resultant constants are (in GHz) A = 194.3, B = 34.28, and C = 29.14; for H3COH2(+) A = 103.7, B = 21.18, and C = 20.30.
Document ID
19870056125
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Defrees, D. J.
(Molecular Research Institute Palo Alto, CA, United States)
Mclean, A. D.
(IBM Almaden Research Center San Jose, CA, United States)
Date Acquired
August 13, 2013
Publication Date
November 14, 1986
Publication Information
Publication: Chemical Physics Letters
Volume: 131
ISSN: 0009-2614
Subject Category
Chemistry And Materials (General)
Accession Number
87A43399
Funding Number(s)
CONTRACT_GRANT: NAG2-16
Distribution Limits
Public
Copyright
Other

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