AB INITIO STUDY OF SPECTRAL PARAMETERS OF THE POLYMERIC PHOTOREFRACTIVE COMPOSITES
Дата
2020-02-05
Автори
Короткова, Ірина Валентинівна
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Назва тому
Видавець
Анотація
Опис
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.
Ключові слова
photorefractive polymers, quantum-chemical calculation, polarizability, hyperpolarizability