AB INITIO STUDY OF SPECTRAL PARAMETERS OF THE POLYMERIC PHOTOREFRACTIVE COMPOSITES
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Date
2020-02-05
Authors
Короткова, Ірина Валентинівна
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Abstract
Description
The molecular modeling of polymeric photorefractive composites with DπA chromophores were carried out using B3LYP level of density functional theory (DFT). A relationship between electronic structure and nonlinear optical activity of chromophores (NLO) was found. Computation analyze confirmed that presented composites can be used as an effective NLO material.
Keywords
photorefractive polymers, quantum-chemical calculation, polarizability, hyperpolarizability