Theoretical analysis of vibrational modes in uranyl aquo chloro complexes

2015 ◽  
Vol 134 (2) ◽  
Author(s):  
F. Izquierdo-Ruiz ◽  
J. M. Menéndez ◽  
J. M. Recio
Keyword(s):  
Theoretical Analysis ◽  
Vibrational Modes ◽  
Chloro Complexes

scholarly journals Phonons in Short-Period GaN/AlN Superlattices: Group-Theoretical Analysis, Ab initio Calculations, and Raman Spectra

Nanomaterials ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 286
Author(s):  
Valery Davydov ◽  
Evgenii Roginskii ◽  
Yuri Kitaev ◽  
Alexander Smirnov ◽  
Ilya Eliseyev ◽  
...  
Keyword(s):  
Theoretical Analysis ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Raman Spectra ◽  
Density Functional ◽  
Structural Characteristics ◽  
Vibrational Modes ◽  
Phonon Modes ◽  
Short Period ◽  
Group Theoretical Analysis

We report the results of experimental and theoretical studies of phonon modes in GaN/AlN superlattices (SLs) with a period of several atomic layers, grown by submonolayer digital plasma-assisted molecular-beam epitaxy, which have a great potential for use in quantum and stress engineering. Using detailed group-theoretical analysis, the genesis of the SL vibrational modes from the modes of bulk AlN and GaN crystals is established. Ab initio calculations in the framework of the density functional theory, aimed at studying the phonon states, are performed for SLs with both equal and unequal layer thicknesses. The frequencies of the vibrational modes are calculated, and atomic displacement patterns are obtained. Raman spectra are calculated and compared with the experimental ones. The results of the ab initio calculations are in good agreement with the experimental Raman spectra and the results of the group-theoretical analysis. As a result of comprehensive studies, the correlations between the parameters of acoustic and optical phonons and the structure of SLs are obtained. This opens up new possibilities for the analysis of the structural characteristics of short-period GaN/AlN SLs using Raman spectroscopy. The results obtained can be used to optimize the growth technologies aimed to form structurally perfect short-period GaN/AlN SLs.

Theoretical Analysis of Vibrational Modes of an OH Molecule Adsorbed on a Transition Metal Surface

1987 ◽  
Vol 35 (2) ◽  
pp. 181-184 ◽  
Author(s):  
C Holmberg ◽  
T Fondén ◽  
A Mällo ◽  
B I Lundqvist
Keyword(s):  
Transition Metal ◽  
Theoretical Analysis ◽  
Metal Surface ◽  
Vibrational Modes ◽  
Transition Metal Surface

Infrared Spectrum and Group Theoretical Analysis of the Vibrational Modes of Carbonyl Sulfide

2000 ◽  
Vol 77 (12) ◽  
pp. 1637 ◽  
Author(s):  
Michael J. Tubergen ◽  
Richard J. Lavrich ◽  
James W. McCargar
Keyword(s):  
Theoretical Analysis ◽  
Infrared Spectrum ◽  
Carbonyl Sulfide ◽  
Vibrational Modes ◽  
Group Theoretical Analysis

Theoretical analysis of low-lying vibrational modes of free canonical 2-deoxyribonucleosides

2000 ◽  
Vol 260 (3) ◽  
pp. 317-325 ◽  
Author(s):  
Oleg V Shishkin ◽  
Alexander Pelmenschikov ◽  
Dmytro M Hovorun ◽  
Jerzy Leszczynski
Keyword(s):  
Theoretical Analysis ◽  
Vibrational Modes

Gitterschwingungsspektren. XV. FIR-Spektren und Schwingungsanalyse von FeS2-Markasit / Lattice Vibration Spectra. XV. FIR-Spectra and Vibration Analysis of FeS2 Marcasite

1975 ◽  
Vol 30 (11) ◽  
pp. 1458-1461
Author(s):  
H. D. Lutz ◽  
P. Willich
Keyword(s):  
Theoretical Analysis ◽  
Vibration Analysis ◽  
Lattice Vibration ◽  
Normal Incidence ◽  
Vibrational Modes ◽  
Lattice Vibrations ◽  
Vibration Spectra ◽  
Symmetry Coordinates ◽  
Fir Spectra ◽  
Group Theoretical Analysis

The infrared-active lattice vibrations of the orthorombic marcasite (FeS2) have been studied by measuring the reflectivity of different crystal faces at near-normal incidence. A group-theoretical analysis predicts seven infrared-active modes (k = 0). Cartesian symmetry coordinates as well as vibrational modes of the lattice vibrations are constructed

scholarly journals Raman spectra of GaSe epitaxial layers grown on GaAs substrates and group-theoretical analysis of their vibrational modes

2019 ◽  
Vol 1400 ◽  
pp. 055007
Author(s):  
V Yu Davydov ◽  
Yu E Kitaev ◽  
A N Smirnov ◽  
I A Eliseyev ◽  
A N Starukhin ◽  
...  
Keyword(s):  
Theoretical Analysis ◽  
Raman Spectra ◽  
Epitaxial Layers ◽  
Vibrational Modes ◽  
Gaas Substrates ◽  
Group Theoretical Analysis

The specific vibrational modes of GTP in solution and bound to Ras: a detailed theoretical analysis by QM/MM simulations

2011 ◽  
Vol 13 (48) ◽  
pp. 21451 ◽  
Author(s):  
Fei Xia ◽  
Till Rudack ◽  
Carsten Kötting ◽  
Jürgen Schlitter ◽  
Klaus Gerwert
Keyword(s):  
Theoretical Analysis ◽  
Vibrational Modes

scholarly journals A Theoretical Analysis of Coherent Cross-Peaks in Polarization Selective 2DIR for Detection of Cross-α Fibrils

2021 ◽  
Author(s):  
Dean Edun ◽  
Olivia Cracchiolo ◽  
Arnaldo Serrano
Keyword(s):  
Theoretical Analysis ◽  
Structural Information ◽  
Broad Band ◽  
Vibrational Modes ◽  
The Cross ◽  
Fibril Length ◽  
2D Data ◽  
Excitonic States ◽  
Peptide Fibrils ◽  
Exciton Scattering

The coupled amide-I vibrational modes in peptide systems such as fibrillar aggregates can often provide a wealth of structural information, though the associated spectra can be difficult to interpret. Using exciton scattering calculations, we characterized the polarization selective 2DIR peak patterns for cross-α peptide fibrils, a challenging system given the similarity between the monomeric and fibrillar structures, and interpret the results in light of recently collected 2D data on the cross-α peptide PSMα3. We find that stacking of α-helices into fibrils couples the bright modes across helical subunits, generating three new Bloch-like extended excitonic states that we designate A⏊, E∥, and E⏊. Coherent superpositions of these states in broad-band 2DIR simulations lead to characteristic signals that are sensitive to fibril length, and match the experimental 2DIR spectra.

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