The Role of Polar Functional Groups of the Special Pair on the Excites States in Terms of the Dielectric Environment: Screened Range Separated Time-Dependent Density Functional Theory

The Role of Polar Functional Groups of the Special Pair on the Excites States in Terms of the Dielectric Environment: Screened Range Separated Time-Dependent Density Functional Theory

We study the role of polar functional groups (PFGs) on the excited states and the changes of net charges on the charge transfer (CT) states in terms of dielectric constant using ab initio theory. It is found that the PFGs play a dielectric medium in which the side PFGs interact strongly with the inc...

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Bibliographic Details
Main Authors: Zühra Güneş, Murat Ertürk, Fehime Hayal Geçit, Hüseyin Aksu
Format: Article
Language:English
Published: Çanakkale Onsekiz Mart University 2025-03-01
Series:Journal of Advanced Research in Natural and Applied Sciences
Subjects:
range separated hybrid functions
density functional theorem
excited states
charge transfer
dipole moments
Online Access:https://dergipark.org.tr/en/download/article-file/4635099
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