Calculation of vibrational spectra of an icosahedral quasicrystal AlCuFe

2007 ◽  
Vol 52 (6) ◽  
pp. 1025-1029
Author(s):  
A. N. Rudenko ◽  
V. G. Mazurenko
Keyword(s):  
Vibrational Spectra ◽  
Icosahedral Quasicrystal ◽  
Calculation Of Vibrational Spectra

Nonempirical SQM FF calculation of vibrational spectra for the acetonitrile molecule coordinated to Lewis acids BF3 and BCl3

1992 ◽  
Vol 48 (2) ◽  
pp. 569-574 ◽  
Author(s):  
M. A. Ablaeva ◽  
G. M. Zsidomirov ◽  
A. G. Pelmenshchikov ◽  
E. B. Burgina ◽  
V. P. Baltakhinov
Keyword(s):  
Vibrational Spectra ◽  
Lewis Acids ◽  
Acetonitrile Molecule ◽  
Calculation Of Vibrational Spectra

scholarly journals Selected Aspects Concerning the Efficient Calculation of Vibrational Spectra beyond the Harmonic Approximation

2012 ◽  
Vol 85 (4) ◽  
pp. 379-390 ◽  
Author(s):  
Dominik Oschetzki ◽  
Michael Neff ◽  
Patrick Meier ◽  
Florian Pfeiffer ◽  
Guntram Rauhut
Keyword(s):  
Vibrational Spectra ◽  
Harmonic Approximation ◽  
Efficient Calculation ◽  
Calculation Of Vibrational Spectra

Calculation of vibrational spectra of some tetraphenyl porphyrins

2016 ◽  
Vol 114 (5) ◽  
pp. 643-649 ◽  
Author(s):  
K. Srinivasa Rao ◽  
K. Girija Sravani
Keyword(s):  
Vibrational Spectra ◽  
Calculation Of Vibrational Spectra

Calculation of Vibrational Spectra of p-Ethylbenzenesulfonic Acid Hydrates

2013 ◽  
Vol 80 (4) ◽  
pp. 499-504
Author(s):  
V. M. Zelenkovskii ◽  
T. V. Bezyazychnaya ◽  
V. S. Soldatov
Keyword(s):  
Vibrational Spectra ◽  
Calculation Of Vibrational Spectra

Calculation of Vibrational Spectra for Surface Atoms: FCC Transition Metals

1981 ◽  
Vol 36 (5) ◽  
pp. 454-460
Author(s):  
K. Masuda
Keyword(s):  
Transition Metals ◽  
Vibrational Spectra ◽  
Tight Binding ◽  
Force Constants ◽  
Electronic Effects ◽  
Recursion Method ◽  
Analytic Expressions ◽  
Range Core ◽  
Calculation Of Vibrational Spectra ◽  
Binding Type

Abstract A (self-consistent) tight-binding type electronic theory is used to calculate the atomic relax­ ation and force constants between atoms near the (001) surface of fee transition metals (Ni, Pd and Pt). Assuming the Born-Mayer potential for the short-range core repulsion energies, we have derived simple analytic expressions for the force constants near the surface. We then calculate the local vibrational spectra and Debye parameters for the surface atoms, employing the recursion method originally introduced by Haydock et al. for the electronic structure calculation of solids. It is shown that the inclusion of electronic effects (electronic rearrangement and surface relax­ation) is important for the vibration of surface atoms.

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