Permutation-inversion symmetry of C70 fullerite in the high-temperature phase

Abstract

The permutation-inversion symmetry group of C70 fullerite in its high-temperature phase is constructed with allowance for the rotation of its constituent molecules, and the local symmetry group of a rotating molecule in the crystal is identified. Irreducible representations of these groups are constructed that are compatible with the principle of wave-function symmetry with respect to permutations of identical nuclei. A group-theoretic classification is made of the quantum states of a rotating molecule and of the crystal in the high-temperature phase of C70 fullerite. Selection rules are derived for electronic, vibrational, and rotational spectra in terms of irreducible representations of the permutation-inversion symmetry group of the crystal.