An AB initio prediction of the J = 1-0 transition frequency of HNCH/+1/

Details An AB initio prediction of the J = 1-0 transition frequency of HNCH/+1/ An AB initio prediction of the J = 1-0 transition frequency of HNCH/+1/

Sep 1980

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1980apj...240l.171d&link_type=abstract

Astrophysical Journal, Part 2 - Letters to the Editor, vol. 240, Sept. 15, 1980, p. L171-L173.

Astronomy and Astrophysics

Astrophysics

16

Cyano Compounds, Electron Transitions, Hydrogen Compounds, Interstellar Chemistry, Interstellar Matter, Molecular Spectra, Abundance, Astronomical Spectroscopy, Deuterium Compounds, Ionic Reactions, Molecular Rotation, Wave Functions

Scientific paper

Well-correlated molecular electronic wave functions were used to determine the equilibrium structure of HNCH(+), a molecule of interest in interstellar chemistry. HNCH(+) is found to be linear, and the equilibrium rotational constant is 37.21 GHz with an estimated accuracy of greater than 0.2%. The allowance for anharmonicity and nonrigidity corrections leads to a J = 1-0 transition frequency of 74.07 GHz with a likely error range of + or - 0.15 GHz.

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