Ab Initio Prediction of Spectroscopic Constants of CaN in the Lowest 2Π, 4Σ-, 2Σ-, and 4Π Electronic States: A Potential Candidate for the First Calcium-bearing Interstellar Molecule

Details Ab Initio Prediction of Spectroscopic Constants of CaN in the Lowest 2Π, 4Σ-, 2Σ-, and 4Π Electronic States: A Potential Candidate for the First Calcium-bearing Interstellar Molecule Ab Initio Prediction of Spectroscopic Constants of CaN in the Lowest 2Π, 4Σ-, 2Σ-, and 4Π Electronic States: A Potential Candidate for the First Calcium-bearing Interstellar Molecule

Dec 2005

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2005apj...634l.201i&link_type=abstract

The Astrophysical Journal, Volume 634, Issue 2, pp. L201-L204.

Astronomy and Astrophysics

Astronomy

2

Ism: Molecules

Scientific paper

Spectroscopic constants for the lowest 2Π, 4Σ-, 2Σ-, and 4Π states of the CaN radical have been calculated by the multireference singles and doubles configuration interaction method, including Davidson's correction for quadruple excitations [MR-SDCI(+Q)], to aid in detection of the first Ca-bearing molecule in interstellar space. It is shown that the 2Π state is the ground state of CaN and that the 4Σ- state is the first excited state, although their energy difference is very small (~493.4 cm-1). This result is contrary to that for the isovalent species MgN. The calculated rotational constants for the 2Π state are Be=10.767 GHz and B0=10.731 GHz, while those for the 4Σ- state are Be=9.3807 GHz and B0=9.3373 GHz.

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