Is N-protonated hydrogen isocyanide, H/sub 2/NC/sup +/, an observable interstellar species

Journal Article · Sat Nov 01 04:00:00 EST 1986 · J. Chem. Phys.; (United States)

OSTI ID:5146770

DeFrees, D J; Binkley, J S; Frisch, M J; McLean, A D

Ab initio molecular orbital theory is used to examine the singlet and triplet potential energy surfaces for the CH/sub 2/N/sup +/ system. The results confirm those of earlier studies which suggested that the singlet H/sub 2/NC/sup +/ isomer could be formed via the corresponding triplet isomer. Also, it is shown that the reaction HCN/sup +/+H/sub 2/ 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.

• Research Organization: Molecular Research Institute, Palo Alto, California 94304
• OSTI ID: 5146770
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 85:9; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640300* -- Atomic
Molecular & Chemical Physics
74 ATOMIC AND MOLECULAR PHYSICS
CARBONIC ACID DERIVATIVES
COSMIC GASES
CYANIDES
ENERGY
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EXCITED STATES
FLUIDS
GASES
HYDROCYANIC ACID
HYDROGEN COMPOUNDS
INORGANIC ACIDS
ISOCYANIC ACID
ISOMERS
MOLECULAR ORBITAL METHOD
NITROGEN COMPOUNDS
ORGANIC COMPOUNDS
POTENTIAL ENERGY
ROTATIONAL STATES
VIBRATIONAL STATES