Vibrational spectroscopy of polyatomic materials: Semiempirical calculations of anharmonic couplings and infrared and Raman linewidths in naphthalene and PETN crystals

2007 ◽  
Vol 75 (21) ◽  
Author(s):  
Andrei Piryatinski ◽  
Sergei Tretiak ◽  
Thomas D. Sewell ◽  
Shawn D. McGrane
Keyword(s):  
Vibrational Spectroscopy ◽  
Semiempirical Calculations ◽  
Anharmonic Couplings

La mécanique de la liaison hydrogène: résultats de spectroscopie infrarouge

1985 ◽  
Vol 63 (7) ◽  
pp. 1684-1688 ◽  
Author(s):  
Y. Maréchal
Keyword(s):  
Ir Spectroscopy ◽  
Vibrational Spectroscopy ◽  
Anharmonic Couplings

We review the mechanics of H-bonds as revealed by ir spectroscopy and show how the various (strong) anharmonic couplings of the νs vibrations [Formula: see text]of H-bonds may be treated so as to eliminate the irrelevant features of the spectra and keep only those features which may give information on the still unknown dynamical quantities of the H-bonds, such as the transfer of protons through H-bonds or the mechanism of rupture of H-bonds. We also describe the possibilities offered by vibrational spectroscopy for studying these dynamical quantities, which may be important in biology.

Vibrational spectroscopy of protonated amine–water clusters: tuning Fermi resonance and lighting up dark states

2020 ◽  
Vol 22 (38) ◽  
pp. 22035-22046 ◽  
Author(s):  
Chih-Kai Lin ◽  
Ryunosuke Shishido ◽  
Qian-Rui Huang ◽  
Asuka Fujii ◽  
Jer-Lai Kuo
Keyword(s):  
Vibrational Spectroscopy ◽  
Water Clusters ◽  
Fermi Resonance ◽  
Protonated Amine ◽  
Pass Through ◽  
Anharmonic Couplings

The H-bonded NH stretching fundamentals of protonated amine–water clusters pass through the “Fermi resonance window” formed by bending overtones, generating split bands due to anharmonic couplings.

Vibrational Spectroscopy of the G· · ·C Base Pair:  Experiment, Harmonic and Anharmonic Calculations, and the Nature of the Anharmonic Couplings

2005 ◽  
Vol 109 (31) ◽  
pp. 6974-6984 ◽  
Author(s):  
Brina Brauer ◽  
R. Benny Gerber ◽  
Martin Kabeláč ◽  
Pavel Hobza ◽  
Joost M. Bakker ◽  
...  
Keyword(s):  
Vibrational Spectroscopy ◽  
Base Pair ◽  
Anharmonic Couplings

VIBRATIONAL SPECTROSCOPY, RESONANCE FRACTION AND MOLECULAR MOTION

1974 ◽  
Vol 35 (C6) ◽  
pp. C6-131-C6-137 ◽  
Author(s):  
Y. HAZONY ◽  
R. H. HERBER
Keyword(s):  
Vibrational Spectroscopy ◽  
Molecular Motion

X-ray Structure Refinement and Vibrational Spectroscopy of Ca8Gd2 (PO4)6 O2

2013 ◽  
Vol 12 (10) ◽  
pp. 719-726
Author(s):  
R. Ayadi ◽  
Mohamed Boujelbene ◽  
T. Mhiri
Keyword(s):  
Solid State ◽  
General Formula ◽  
Vibrational Spectroscopy ◽  
Powder Diffraction ◽  
Infrared Spectra ◽  
Solid State Reaction ◽  
Structure Refinement ◽  
Unit Cell ◽  
Cell Group ◽  
X Ray

The present paper is interested in the study of compounds from the apatite family with the general formula Ca10 (PO4)6A2. It particularly brings to light the exploitation of the distinctive stereochemistries of two Ca positions in apatite. In fact, Gd-Bearing oxyapatiteCa8 Gd2 (PO4)6O2 has been synthesized by solid state reaction and characterized by X-ray powder diffraction. The site occupancies of substituents is0.3333 in Gd and 0.3333 for Ca in the Ca(1) position and 0. 5 for Gd in the Ca (2) position.  Besides, the observed frequencies in the Raman and infrared spectra were explained and discussed on the basis of unit-cell group analyses.

Vibrational spectroscopy and chemometric procedures for the rapid assessment of olive oil authenticity

2018 ◽  
Vol 29 (5) ◽  
pp. 22-23
Author(s):  
Magdi Mossoba ◽  
◽  
Sanjeewa Karunathilaka ◽  
Kyungeun Lee ◽  
Lea Brückner ◽  
...  
Keyword(s):  
Olive Oil ◽  
Vibrational Spectroscopy ◽  
Rapid Assessment
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