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2. Odd-even oscillations in first hyperpolarizability of dipolar chromophores: Role of conformations of spacers

Author

Datta, Ayan, Pati, Swapan K., Davis, Daly, and Sreekumar, K.

Subjects
Methyl groups -- Optical properties, Chromophores -- Research, Nonlinear optics -- Research, Chemicals, plastics and rubber industries
Abstract

An extensive calculation on the effects of spacer length enhancement on the second-order nonlinear optics (NLO) properties of dipolar molecules connected by the CH2 groups is performed. The molecules exhibit a very strong odd-even behavior in the first hyperpolarizabilities, which are reported experimentally on similar systems but the origin of such phenomena remains unclear.

Published
2005

3. Optimization of nonlinear optical properties by substituent position, geometry and symmetry of the molecule: An ab initio study

Author

Davis, Daly, Sreekumar, K., Sajeev, Y., and Pal, Sourav

Subjects
Nonlinear optics -- Research, Nonlinear optics -- Structure, Photonics -- Research, Electron configuration -- Research, Chemicals, plastics and rubber industries
Abstract

Static polarizability and first- and second-order hyperpolarizability tensors are computed at the correlated level for a series of para-nitroaniline derivatives. The importance of including electron correlation effects in the determination of equilibrium structure and the molecular properties is investigated.

Published
2005

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