Computer simulation of the infrared spectra of endohedral metallofullerenes Li2C60 and Na2C60

Using the Gaussian03 computer software, the infrared spectra of endohedral Li₂C₆₀ and Na₂C₆₀ are calculated by the Hartree-Fock method in the 3–21G basis set. The calculation is carried out for three cases: (i) metallofullerenes without a solvent, (ii) metallofullerenes in a toluene solution, and (iii) metallofullerenes in a tetrahydrofuran solution. The effect of a solvent on the energetic, electrical, and spectral characteristics of the metallofullerenes is studied. Original Russian Text ? E.V. Butyrskaya, S.A. Zapryagaev, 2009, published in Fizika Tverdogo Tela, 2009, Vol. 51, No. 3, pp. 613–619.