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ABSTRACT

Green 1984

Green, S., 1984: Theoretical study of magnesium dicarbide. Chem. Phys. Lett., 112, 29-32, doi:10.1016/0009-2614(84)87035-9.

The electronic structure of MgC2 has been studied within the self-consistent field approximation using expansion basis sets ranging up to triple zeta plus double polarization in size. The ground state is predicted to be an ionic, Mg+C2-, symmetric triangular structure. A metastable linear MgCC structure is predicted to lie about 20 kcal/mol higher in energy. Rotation constants and harmonic vibrational force constants are given. The possibility of observing MgC2 in astrophysical sources is briefly discussed.

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