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The rotational spectra of HCNH/+/ and COH/+/ from quantum mechanical calculationsA description is provided of ab initio molecular orbital calculations designed to provide accurate predictions for the J = 1 to 0 rotational line of the candidate interstellar molecules HCNH(+) and COH(+). The former is believed to be important in the formation of both HCN and HNC in the interstellar medium. The latter, a metastable isomer of HCO(+), was first proposed as an interstellar molecule by Herbst et al. (1976). Attention is given to thermochemical arguments that this molecule can be formed in the same reactions which are proposed to form HCO(+), taking into account theoretical data which establish its stability to intramolecular rearrangement. Rotational constants are derived by applying an empirical correction to the ab initio rotational constants.
Document ID
19820050807
Document Type
Reprint (Version printed in journal)
Authors
Defrees, D. J. (Molecular Research Inst. Palo Alto, CA, United States)
Loew, G. H. (Molecular Research Institute Palo Alto, CA, United States)
Mclean, A. D. (IBM Research Laboratory San Jose, CA, United States)
Date Acquired
August 10, 2013
Publication Date
June 1, 1982
Publication Information
Publication: Astrophysical Journal
Subject Category
ASTROPHYSICS
Funding Number(s)
CONTRACT_GRANT: NAG2-16
Distribution Limits
Public
Copyright
Other