IR absorption spectra for PCE, TCE, DCE, and VC molecules using density functional theory

2019 ◽  
Author(s):  
Lulu Huang ◽  
Samuel G. Lambrakos ◽  
Lou Massa
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Density Functional ◽  
Ir Absorption ◽  
Functional Theory ◽  
Ir Absorption Spectra

scholarly journals Prediction of high-valent iron K-edge absorption spectra by time-dependent Density Functional Theory

2011 ◽  
Vol 40 (42) ◽  
pp. 11070 ◽  
Author(s):  
P. Chandrasekaran ◽  
S. Chantal E. Stieber ◽  
Terrence J. Collins ◽  
Lawrence Que, Jr. ◽  
Frank Neese ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Edge Absorption ◽  
High Valent ◽  
Dependent Density

First Principle Study of Electronic and Non-Linear Optical (NLO) Properties of Triphenylamine Dyes: Interactive Design Computation of New NLO Compounds

2016 ◽  
Vol 69 (4) ◽  
pp. 467 ◽  
Author(s):  
Muhammad Ramzan Saeed Ashraf Janjua ◽  
Zain Hassan Yamani ◽  
Saba Jamil ◽  
Asif Mahmood ◽  
Imran Ahmad ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Density Functional ◽  
Conjugation Length ◽  
Functional Theory ◽  
Nlo Properties ◽  
Non Linear ◽  
Design Computation ◽  
Notable Increase ◽  
Linear Optical

In this study, density functional theory and time-dependent density functional theory are used to determine how the size of π-conjugated system influences the absorption spectra and non-linear optical (NLO) properties of dyes. Double and triple bonds, as well the benzene rings, are used in conjugated systems. The results of the theoretical computation show that the absorption spectra are gradually broadened and red-shifted with increases in the conjugation length. Theoretical examination of the NLO properties was performed on the key parameters of polarizability and hyperpolarizability. A notable increase in the non-linear optical response was observed with an increase in the conjugation length of the π-spacer.

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