THz absorption spectra and stability of Fe water complexes calculated by density functional theory

2013 ◽  
Author(s):  
L. Huang ◽  
S. G. Lambrakos ◽  
A. Shabaev ◽  
L. Massa ◽  
C. Yapijakis
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Density Functional ◽  
Functional Theory ◽  
Thz Absorption

scholarly journals Terahertz Absorption Spectroscopy of Benzamide, Acrylamide, Caprolactam, Salicylamide, and Sulfanilamide in the Solid State

2014 ◽  
Vol 2014 ◽  
pp. 1-9 ◽  
Author(s):  
Ye Jiang ◽  
Fengshan Zhou ◽  
Xiaodong Wen ◽  
Limin Yang ◽  
Guozhong Zhao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Absorption Spectra ◽  
Density Functional ◽  
Room Temperature ◽  
Solid Phase ◽  
Absorption Bands ◽  
Functional Theory ◽  
Terahertz Absorption ◽  
Thz Absorption

Terahertz (THz) absorption spectra of the similarly structured molecules with amide groups including benzamide, acrylamide, caprolactam, salicylamide, and sulfanilamide in the solid phase at room temperature and 7.8 K for salicylamide are reported and compared to infrared vibrational spectral calculations using density functional theory. The results of THz absorption spectra show that the molecules have characteristic bands in the region of 0.2–2.6 THz (~7–87 cm−1). THz technique can be used to distinguish different molecules with amide groups. In the THz region benzamide has three bands at 0.83, 1.63, and 1.73 THz; the bands are located at 1.44 and 2.00 THz for acrylamide; the bands at 1.24, 1.66 and 2.12 THz are observed for caprolactam. The absorption bands are located at 1.44, 1.63, and 2.39 THz at room temperature, and at 1.22, 1.46, 1.66, and 2.41 THz at low temperature for salicylamide. The bands at 1.63, 1.78, 2.00, and 2.20 THz appear for sulfanilamide. These bands in the THz region may be related to torsion, rocking, wagging, and other modes of different groups in the molecules.

THz Absorption Spectra of Fe and Mg Water Complexes Calculated by Density Functional Theory

2012 ◽  
Vol 22 (5) ◽  
pp. 1257-1267
Author(s):  
L. Huang ◽  
S. G. Lambrakos ◽  
A. Shabaev ◽  
L. Massa ◽  
C. Yapijakis
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Density Functional ◽  
Functional Theory ◽  
Thz Absorption

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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