The electronic structures of the fullerenes, characterized by π-electron systems spread over a closed surface, may exhibit novel responses to external electric and magnetic fields. Accurate theoretical determination of such properties is made difficult by the large number of electrons, but for some systems, in particular C60, the molecular symmetry can be taken into account to achieve significant reduction in computer effort. A method has been developed that permits the use of the full molecular point group symmetry in the calculation of perturbed electron. density matrices transforming as second-rank tensors. In this note preliminary coupled Hartree-Fock results in a minimal basis for static electric response properties of C60 (the second electric dipole hyperpolarizability γ, the electric quadrupole polarizability C and the first electric (mixed) dipole-quadrupole hyperpolarizability B) are presented.
THEORETICAL DETERMINATION OF THE ELECTRIC DIPOLE AND QUADRUPOLE RESPONSE PROPERTIES OF C60 / P. W., Fowler; H. M., Kelly; Lazzeretti, Paolo; M., Malagoli; R., Zanasi. - In: INTERNATIONAL JOURNAL OF MODERN PHYSICS B. - ISSN 0217-9792. - STAMPA. - 6:(1992), pp. 3903-3907.
THEORETICAL DETERMINATION OF THE ELECTRIC DIPOLE AND QUADRUPOLE RESPONSE PROPERTIES OF C60
LAZZERETTI, Paolo;
1992
Abstract
The electronic structures of the fullerenes, characterized by π-electron systems spread over a closed surface, may exhibit novel responses to external electric and magnetic fields. Accurate theoretical determination of such properties is made difficult by the large number of electrons, but for some systems, in particular C60, the molecular symmetry can be taken into account to achieve significant reduction in computer effort. A method has been developed that permits the use of the full molecular point group symmetry in the calculation of perturbed electron. density matrices transforming as second-rank tensors. In this note preliminary coupled Hartree-Fock results in a minimal basis for static electric response properties of C60 (the second electric dipole hyperpolarizability γ, the electric quadrupole polarizability C and the first electric (mixed) dipole-quadrupole hyperpolarizability B) are presented.
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