Nanoscale Cu(II) MOFs Formed via Microemulsion: Vibrational Mode Characterization Performed using a Combined FTIR, Synchrotron Far-IR, and Periodic DFT Approach

2021 ◽  
Vol 125 (37) ◽  
pp. 20426-20438
Author(s):  
Courtney Ennis ◽  
Aaron C. Y. Tay ◽  
Jonathan L. Falconer ◽  
S. J. Lee ◽  
Carla J. Meledandri
Keyword(s):  
Vibrational Mode ◽  
Periodic Dft

Trivacancy-oxygen complex in silicon: Local vibrational mode characterization

2009 ◽  
Vol 404 (23-24) ◽  
pp. 4568-4571
Author(s):  
L.I. Murin ◽  
B.G. Svensson ◽  
J.L. Lindström ◽  
V.P. Markevich ◽  
C.A. Londos
Keyword(s):  
Vibrational Mode ◽  
Local Vibrational Mode ◽  
Oxygen Complex

Vibrational-mode frequencies of substitutional carbon inSi1−xCxalloys

2001 ◽  
Vol 63 (20) ◽  
Author(s):  
S. Kerdiles ◽  
A. Hairie ◽  
R. Rizk ◽  
C. Guedj
Keyword(s):  
Vibrational Mode

Understanding the Reactivity and Basicity of Zeolites: A Periodic DFT Study of the Disproportionation of N2O4 on Alkali-Cation-Exchanged Zeolite Y

2008 ◽  
Vol 14 (17) ◽  
pp. 5168-5177 ◽  
Author(s):  
Pierre Mignon ◽  
Evgeny A. Pidko ◽  
Rutger A. Van Santen ◽  
Paul Geerlings ◽  
Robert A. Schoonheydt
Keyword(s):  
Zeolite Y ◽  
Alkali Cation ◽  
Dft Study ◽  
Periodic Dft

Static and Dynamic Structure of Molecular Monomers and Dimers of the Rare-earth Fluorides

2001 ◽  
Vol 56 (5) ◽  
pp. 381-385
Author(s):  
Z. Akdeniz ◽  
M . Gaune-Escard ◽  
M. P. Tosi
Keyword(s):  
Rare Earth ◽  
Bond Length ◽  
Geometrical Structure ◽  
Vibrational Mode ◽  
Dynamic Structure ◽  
Molecular Shape ◽  
Proposed Model ◽  
Infrared Studies ◽  
Charged Clusters ◽  
Good Agreement

Abstract We determine a model of the ionic interactions in RF3 compounds, where R is a rare-earth element in the series from La to Lu, by an analysis of data on the bond length and the vibrational mode frequencies of the PrF3, GdF3 and HoF3 molecular monomers. All RF3 monomers are predicted to have a pyramidal shape, displaying a progressive flattening of the molecular shape in parallel with the lanthanide contraction of the bond length. The vibrational frequencies of all monomers are calculated, the results being in good agreement with the data from infrared studies of matrix-isolated molecules. We also evaluate the geometrical structure and the vibrational spectrum of the La2F6 and Ce2F6 dimers, as a further test of the proposed model. -PACS 36.40.Wa (Charged clusters)

Vibrationally induced rotational axis switching: A novel mechanism for vibrational mode coupling

1992 ◽  
Vol 97 (9) ◽  
pp. 5956-5963 ◽  
Author(s):  
H. Li ◽  
Gregory S. Ezra ◽  
Laura A. Philips
Keyword(s):  
Mode Coupling ◽  
Vibrational Mode ◽  
Rotational Axis ◽  
Axis Switching
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