An ab initio prediction of the spectroscopic constants of MgNC - The first Mg-bearing molecule in space

Details An ab initio prediction of the spectroscopic constants of MgNC - The first Mg-bearing molecule in space An ab initio prediction of the spectroscopic constants of MgNC - The first Mg-bearing molecule in space

Jun 1993

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1993apj...410l..43i&link_type=abstract

Astrophysical Journal, Part 2 - Letters (ISSN 0004-637X), vol. 410, no. 1, p. L43, L44.

Astronomy and Astrophysics

Astrophysics

33

Astronomical Spectroscopy, Interstellar Chemistry, Interstellar Matter, Magnesium Compounds, Microwave Spectra, Molecular Structure, Carbon Compounds, Molecular Energy Levels, Molecular Orbitals, Nitrogen Compounds

Scientific paper

In collaboration with Kawaguchi et al.'s (1993) microwave identification of MgNC as the first Mg-bearing molecule in space, we carried out ab initio molecular orbital calculations of spectroscopic constants at the correlated level for the triatomic molecules formed from Mg, C, and N. Three stationary points have been located by ROHF/TZ2P calculations: a linear MgNC (2sigma+), a linear MgCN (2Sigma+), and the transition state between them. Relative energies calculated at the SDCI + Q/TZ2P level are 0 (MgNC), 510 (MgCN), and 2171/cm (the transition state), respectively. The very low omega(2) value in the bending motion indicates that X 2Sigma+ MgNC is a floppy molecule.

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