Chemical bonding and off-resonance nonlinear polarizabilities of conjugated organic molecules

Guanhua Chen; Akira Takahashi; Shaul Mukamel

doi:10.1117/12.173814

15 May 1994 Chemical bonding and off-resonance nonlinear polarizabilities of conjugated organic molecules

Guanhua Chen, Akira Takahashi, Shaul Mukamel

Proceedings Volume 2143, Organic, Metallo-Organic, and Polymeric Materials for Nonlinear Optical Applications; (1994) https://doi.org/10.1117/12.173814
Event: OE/LASE '94, 1994, Los Angeles, CA, United States

Abstract

We employ the Pariser-Parr-Pople (PPP) Hamiltonian to calculate the three lowest polarizabilities ((alpha) , (beta) and (gamma) ) of Octatetraene. By applying a strong static electric field, the molecule undergoes a significant structural change, which affects the optical polarizabilities. We find that these polarizabilities can be described using a small number of charge fluctuation modes. We further relate the magnitude and sign of these polarizabilities with some coarse features of the ground state reduced single electron density matrix, which in turn is directly related to the chemical bonding.

Citation Download Citation

Guanhua Chen, Akira Takahashi, and Shaul Mukamel "Chemical bonding and off-resonance nonlinear polarizabilities of conjugated organic molecules", Proc. SPIE 2143, Organic, Metallo-Organic, and Polymeric Materials for Nonlinear Optical Applications, (15 May 1994); https://doi.org/10.1117/12.173814

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