We develop the Valence Effective Hamiltonian method to calculate the magnetic dipole (MD) and electric quadrupole (EQ) contributions to the hyperpolarizability β of molecular systems. For both the C60 and C70 molecules, we find that the MD contribution leads to a β value which is several times larger than that of the EQ contribution. Taking into account the local field correction factor for C60 in solid state, we calculate X(2) susceptibility values that are in excellent agreement with recent experimental data.
|Number of pages
|Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals
|Published - Nov 1994
Bibliographical noteFunding Information:
This work is supported by the Belgian Prime Minister Office of Scicnce Policy
("Programme d'Impulsion en Technologie dc l'lnformation, Grant No. 1T/SC/22", and "Pde d'attraction Interunivcrsitaire en Chimie Supramoleculaire et Catalyse"), the Belgian National Fund for Scientific Research (FNRS), an IBM Academic Joint Study, and the Commission of European Union ESPRIT Network of Excellence on Organic Materials for Electronics and Human Capital and Mobility Network SELMAT.
ASJC Scopus subject areas
- Condensed Matter Physics