Hartree-Fock Calculations of Optical Hyperpolarizability of Molecules, Fullerenes, and Carbon Nanotubes Interacting With Ionic Crystal Surface

Author: Mestechkin, M.M.

Source: Computing Letters, Volume 3, Numbers 2-4, 2007 , pp. 301-313(13)

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Abstract:

The matrix form of TDHF theory for HP is summarized and illustrated by π-electronic applications. The description of intermolecular interaction in crystals by means of the Madelung method is given. A technique of the Lorentz tensor calculation is improved and applied to compare with the direct Hartree-Fock computation of various hyperpolarizabilities. A microscopic explanation of SHG by fullerene C₆₀ is presented. The possibility of SHG by finite length carbon nanotubes is discussed.

Keywords: HYPERPOLARIZABILITY; SECOND HARMONIC GENERATION; FULLERENE; FINITE LENGTH CARBON NANOTUBES; IONIC CRYSTALS; SURFACE EFFECTS; MADELUNG INTERACTION

Document Type: Research article

Affiliations: 1: 12773 Seabreeze Farms Dr. # 33 San Diego, CA, 92130, USA

Publication date: 2007-11-01