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Is N-protonated hydrogen isocyanide, H2NC(+), an observable interstellar species?Ab initio molecular orbital theory is used to examine the singlet and triplet potential energy surfaces for the CH2N(+) system. The results confirm those of earlier studies which suggested that the singlet H2NC(+) isomer could be formed via the corresponding triplet isomer. Also, it is shown that the reaction HCN(+) + H2 might lead to this metastable isomer without invoking the triplet species. The best test of the hypothesis that this molecule can be formed by gas phase, ion molecule reactions and may be an important precursor in the interstellar synthesis of HCN and HNC is to search for it in space. To this end, theoretical predictions are made of its rotational frequencies and its vibrational frequencies and intensities to serve as a guide to laboratory spectroscopists and radioastronomers.
Document ID
19870033888
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Defrees, D. J.
(Molecular Research Institute Palo Alto, CA, United States)
Binkley, J. S.
(Sandia National Laboratories Livermore, CA, United States)
Frisch, M. J.
(California, University Berkeley, United States)
Mclean, A. D.
(IBM Almaden Research Center San Jose, CA, United States)
Date Acquired
August 13, 2013
Publication Date
November 1, 1986
Publication Information
Publication: Journal of Chemical Physics
Volume: 85
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Report/Patent Number
ISSN: 0021-9606
Accession Number
87A21162
Funding Number(s)
CONTRACT_GRANT: NAG2-16
Distribution Limits
Public
Copyright
Other

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