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Updated: Aug 7, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Optimization of nonlinear optical properties by substituent position, geometry and symmetry of the molecule: An ab
Daly Davis1, K Sreekumar, Y Sajeev
1Department of Applied Chemistry, Cochin University of Science and Technology, Cochin 682 022, India.
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. A qualitative description of the substitution effects, planarity, and symmetric effect of the molecule on the molecular susceptibility is discussed.
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