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Calculations of Conformation Effect on the Static Hyperpolarizabilities in Push-Pull Molecules
V.M. Yartsev, W.-D. Cheng and D.-S. Wu

Nonlinear optical properties of push-pull molecules modeled by a 6-member ring for a bridge and two sites for electroactive donor and acceptor groups are investigated. The parameters of the Hamiltonian used for these calculations include on-site energies and transfer integrals. These parameters have a clear physical meaning, can be estimated independently, and may be modified in a controlled way by molecular engineering. Average values of polarizability, first and second hyperpolarizabilities, as well as rotational invariants for a and b tensors are calculated for para-, meta-, and ortho-configurations of the model molecule as a function of energies of the electroactive groups.

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