Identifying and explaining vibrational modes of quinacridones via temperature-resolved terahertz spectroscopy: absorption experiments and solid-state density functional theory simulations

2020 ◽  
Vol 22 (35) ◽  
pp. 19672-19679 ◽  
Author(s):  
A. D. Squires ◽  
Adam J. Zaczek ◽  
R. A. Lewis ◽  
Timothy M. Korter
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
Terahertz Spectroscopy ◽  
State Density ◽  
Spectral Features ◽  
Thermal Contraction ◽  
Vibrational Modes ◽  
Functional Theory

New spectral features and anomalous shifting of vibrational modes of beta quinacridone are revealed, unusual thermal contraction the likely origin.

Examination of Phencyclidine Hydrochloride via Cryogenic Terahertz Spectroscopy, Solid-State Density Functional Theory, and X-ray Diffraction

2009 ◽  
Vol 113 (46) ◽  
pp. 13013-13022 ◽  
Author(s):  
Patrick M. Hakey ◽  
Matthew R. Hudson ◽  
Damian G. Allis ◽  
Wayne Ouellette ◽  
Timothy M. Korter
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
Terahertz Spectroscopy ◽  
State Density ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray

The role of terahertz polariton absorption in the characterization of crystalline iron sulfate hydrates

2015 ◽  
Vol 17 (14) ◽  
pp. 9326-9334 ◽  
Author(s):  
Michael T. Ruggiero ◽  
Tiphaine Bardon ◽  
Matija Strlič ◽  
Philip F. Taday ◽  
Timothy M. Korter
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
State Density ◽  
Iron Sulfate ◽  
Spectral Features ◽  
Terahertz Frequency ◽  
Functional Theory

Solid-state density functional theory indicates that polariton absorption plays a central role in understanding the identifying terahertz-frequency spectral features of hydrated iron sulfate compounds.

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