Electronic structure of C₆₀in a spherical basis

The electronic structure of C60 molecule is calculated in a spherical representation, starting from the self-consistent solution of the Kohn-Sham equation in the field of a positively charged shell. When an icosahedral perturbing field is added to the Hamiltonian, it is possible to reproduce quite accurately the spectrum obtained with self-consistent calculations in a large basis. The advantage of our wave function is its relative simplicity due to the separation of radial and angular coordinates. We apply the model to the dipole response, obtain more structure and a more spread out strength function than in previous treatments.

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