Quantum-chemical calculations of electronic spectra absorption: ab initio or semiempirical methods?

Quantum-chemical calculations of electronic spectra absorption: ab initio or semiempirical methods?

In order to develop approaches to predict the spectral properties of organic dyes for solar cells the test calculations of typical π-conjugated systems with various structural fragments, have been performed. Among the structural elements there are benzene, oxazole, oxsadiazole, thiophene and coumari...

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Bibliographic Details
Main Authors: Volodymyr Ivanov, Pavlo Trostianko, Sergiy Kovalenko, Anastasia Volodchenko, Tetyana Chernozhuk, Darya Stepaniuk, Oleg Kalugin
Format: Article
Language:English
Published: V. N. Karazin Kharkiv National University 2021-03-01
Series:Вісник Харківського національного університету: Серія xімія
Subjects:
solar cells
π-conjugated organic dyes
nonempirical (ab initio) methods
density functional theory
semi-empirical calculations
π-electron approximation
all valence methods
Online Access:https://periodicals.karazin.ua/chemistry/article/view/18680

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https://periodicals.karazin.ua/chemistry/article/view/18680

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