Theoretical investigation of the magnetic dipole and electric quadrupole contributions to the second-harmonic generation in c60 and c70

Z. Shuai, J. L. BréDas

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)801-806
Number of pages6
JournalMolecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals
Volume256
Issue number1
DOIs
StatePublished - Jan 1 1994
Externally publishedYes

ASJC Scopus subject areas

  • Condensed Matter Physics

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