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Proceedings Paper

Chemical bonding and off-resonance nonlinear polarizabilities of conjugated organic molecules
Author(s): Guanhua Chen; Akira Takahashi; Shaul Mukamel
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Paper 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.

Paper Details

Date Published: 15 May 1994
PDF: 10 pages
Proc. SPIE 2143, Organic, Metallo-Organic, and Polymeric Materials for Nonlinear Optical Applications, (15 May 1994); doi: 10.1117/12.173814
Show Author Affiliations
Guanhua Chen, Univ. of Rochester (United States)
Akira Takahashi, Univ. of Rochester (United States)
Shaul Mukamel, Univ. of Rochester (United States)

Published in SPIE Proceedings Vol. 2143:
Organic, Metallo-Organic, and Polymeric Materials for Nonlinear Optical Applications
Seth R. Marder; Joseph W. Perry, Editor(s)

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