Abstract
Spectroscopic constants for 1A1 MgC2 have been calculated at the multireference single- and double-excitation configuration interaction (MR-SDCI) + Davidson correction (Q) level with the correlation-consistent polarized valence quadruple zeta (cc-pVQZ) basis sets to estimate rotational transition frequencies. The MR-SDCI + Q potential energy function predicts the rotational constants A0, B0, and C0 to be 51,794, 11,494, and 9379 MHz and the centrifugal distortion constants ΔJ, ΔJK, ΔK, δJ, and δK to be 0.014, 0.21, -0.023, 0.0027, and 0.14 MHz, respectively. The C-C and Mg-C internuclear distances in the T-shaped equilibrium geometry have been found to be 1.275 and 2.012 A, respectively. MgC2 consists of an Mg+ ion and a (CC)- moiety with dipole moment of 7.9 D. The ν1 (C-C stretching), ν2 (Mg-C2 stretching), and ν3 (rocking) vibrational frequencies have been estimated to be 1704, 595, and 456 cm-1, respectively. These results indicate that MgC2 is a rigid molecule, in contrast to SiC2 which is known to show a large-amplitude motion. Rotational transition frequencies have been estimated based on these spectroscopic constants.
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