Ab Initio Prediction of Spectroscopic Constants of MgN in X 4Σ- AND a 2Π Electronic States: Another Potential Candidate for a New Mg-bearing Interstellar Molecule

Details Ab Initio Prediction of Spectroscopic Constants of MgN in X 4Σ- AND a 2Π Electronic States: Another Potential Candidate for a New Mg-bearing Interstellar Molecule Ab Initio Prediction of Spectroscopic Constants of MgN in X 4Σ- AND a 2Π Electronic States: Another Potential Candidate for a New Mg-bearing Interstellar Molecule

Jun 2005

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2005apj...626l..33i&link_type=abstract

The Astrophysical Journal, Volume 626, Issue 1, pp. L33-L35.

Astronomy and Astrophysics

Astronomy

4

Ism: Molecules

Scientific paper

Spectroscopic constants for the lowest 4Σ- and 2Π states of the MgN radical have been calculated by the multireference singles and doubles configuration interaction method, including Davidson's correction for quadruple excitations [MR-SDCI(+Q)]. It is shown that the 4Σ- state is the ground state of MgN and that the 2Π state is the first excited state, lying 6.5 kcal mol-1 higher in energy. The binding energy for the X 4Σ- state is evaluated as 11.1 kcal mol-1, and the rotational constants are Be = 13.357 and B0 = 13.259 GHz. The spectroscopic constants presented here will help in the detection of the MgN radical in interstellar space.

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