Spin-density wave, charge density wave, and polarizabilities of C60 in the Pariser–Parr–Pople model

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Abstract
The Pariser–Parr–Pople Hamiltonian is investigated on a single C60 molecule in the Hartree–Fock approximation. The effect of on‐site and two‐site electron–electron interactions on the stability of states other than the normal paramagnetic state is studied. In particular (i) a spin‐density wave state, with a structure similar to that of the classical ground state of the antiferromagnetic Heisenberg Hamiltonian; and (ii) a charge density wave state which occurs for weakly screened two‐site interactions. Linear and nonlinear optical properties are also calculated. With the finite field method and the Mo/ller–Plesset correction in second order, a linear polarizability of 325.5 a.u. and a second hyperpolarizability of 5.87×10−36 esu are found.