The rotational spectra of HCNH/+/ and COH/+/ from quantum mechanical calculations

Details The rotational spectra of HCNH/+/ and COH/+/ from quantum mechanical calculations The rotational spectra of HCNH/+/ and COH/+/ from quantum mechanical calculations

Jun 1982

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1982apj...257..376d&link_type=abstract

Astrophysical Journal, Part 1, vol. 257, June 1, 1982, p. 376-382.

Astronomy and Astrophysics

Astrophysics

34

Interstellar Matter, Molecular Spectra, Positive Ions, Quantum Mechanics, Rotational Spectra, Dipole Moments, Emission Spectra, Molecular Ions, Molecular Orbitals

Scientific paper

A 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.

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