Abstract

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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