Coupling of Low- and High-Frequency Vibrational Modes: Broadening in the Infrared Spectrum of F–(H2O)2

2013 ◽  
Vol 4 (17) ◽  
pp. 2964-2969 ◽  
Author(s):  
Eugene Kamarchik ◽  
Joel M. Bowman
Keyword(s):  
Infrared Spectrum ◽  
High Frequency ◽  
Vibrational Modes

High-frequency vibrational modes at stepped Pt(111) surfaces

1979 ◽  
Vol 20 (4) ◽  
pp. 1755-1757 ◽  
Author(s):  
Mark Mostoller ◽  
Uzi Landman
Keyword(s):  
High Frequency ◽  
Vibrational Modes

scholarly journals Infrared spectrum of HDO in water and in NaCl solution

1970 ◽  
Vol 48 (4) ◽  
pp. 607-614 ◽  
Author(s):  
Hans R. Wyss ◽  
Michael Falk
Keyword(s):  
Raman Spectrum ◽  
Infrared Spectrum ◽  
Spectral Region ◽  
High Frequency ◽  
Molecular Geometry ◽  
Wide Distribution ◽  
Molar Absorptivity ◽  
Nacl Solution ◽  
Salt Solutions ◽  
Infrared Band

The molar absorptivity of dilute HDO in water and in aqueous NaCl solutions was determined at temperatures between 10 and 85° in the spectral region from 4000 to 2000 cm−1.The infrared band profiles for the OH and OD stretching fundamentals are single-peaked and devoid of shoulders, in contrast to the high-frequency shoulders recently observed in the Raman spectrum. It is shown that such shoulders do not contradict a single-peaked distribution of OH oscillators with respect to inter-molecular geometry. Absence of resolvable sub-bands in the spectrum of HDO in concentrated salt solutions indicates a wide distribution of ion–H2O interactions, akin to the distribution of H2O–H2O interactions in water.

scholarly journals Structural and Optical Properties of Struvite. Elucidating Structure of Infrared Spectrum in High Frequency Range

2020 ◽  
Vol 124 (42) ◽  
pp. 8668-8678
Author(s):  
Dominik Sidorczuk ◽  
Marcin Kozanecki ◽  
Bartolomeo Civalleri ◽  
Katarzyna Pernal ◽  
Jolanta Prywer
Keyword(s):  
Optical Properties ◽  
Infrared Spectrum ◽  
High Frequency ◽  
High Frequency Range ◽  
Frequency Range ◽  
Structural And Optical Properties

CHARACTERISTIC VIBRATIONAL MODES OF H2O ADSORBED MOLECULARLY AND DISSOCIATIVELY ON TITANIUM OXIDE CLUSTERS

2012 ◽  
Vol 11 (06) ◽  
pp. 1289-1295 ◽  
Author(s):  
HONGBO DU ◽  
ABIR DE SARKAR ◽  
YU JIA ◽  
RUI-QIN ZHANG
Keyword(s):  
Water Molecule ◽  
Raman Spectra ◽  
High Frequency ◽  
Dissociative Adsorption ◽  
Vibrational Modes ◽  
High Frequency Range ◽  
Frequency Range ◽  
Adsorbed State ◽  
The One ◽  
Ir And Raman

To provide useful information on dissociation of water molecule on ( TiO2 )n clusters for experimental verification, we have calculated the infrared (IR) and Raman spectra of three possible states involved, namely molecularly adsorbed state, metastable state and dissociatively adsorbed state, using density functional theory at the B3LYP/6-311G(d) level. We find that the characteristic bands of H2O molecules below 2000 cm-1 in both IR and Raman spectra vanish upon both molecular and dissociative adsorption of H2O . In the high frequency range of 3600–4200 cm-1, the adsorption caused the single IR peak of water to split into two bands, while the dissociation removed the one at lower frequency and blue shifted slightly the higher frequency band. The two Raman peaks of the water molecule in the same high frequency range were slightly blue shifted upon adsorption but the one at lower frequency was removed upon dissociation, while the one at high frequency blue shifted slightly. The intensities of vibrational modes of water in 3600–4200 cm-1 are generally significantly enhanced upon both molecular and dissociative adsorption. Our results show clearly signatures of dissociation of water molecule into hydroxyl radical at the terminal site.

High frequency vibrational modes of poly(dA) · poly(dT) and poly(dAT) · poly(dAT)

1979 ◽  
Vol 8 (6) ◽  
pp. 291-304 ◽  
Author(s):  
J. F. Baret ◽  
G. P. Carbone ◽  
J. Sturm
Keyword(s):  
High Frequency ◽  
Vibrational Modes

Schwingungsspektren der Clusterverbindung Nb6F15/Vibrational Spectrum of the Cluster Compound Nb6F15

1989 ◽  
Vol 44 (1) ◽  
pp. 74-78 ◽  
Author(s):  
G. Kliche ◽  
H. G. von Schnering
Keyword(s):  
Raman Spectrum ◽  
Infrared Spectrum ◽  
Vibrational Spectrum ◽  
Raman Spectra ◽  
Metal Cluster ◽  
Cluster Compound ◽  
Vibrational Modes ◽  
Infrared And Raman Spectra ◽  
Normal Coordinate ◽  
Valence Force

Abstract Infrared and Raman spectra of the metal cluster compound [Nb6F12]F3 (cubic Im3̄m; Z = 2) are reported. The three intense m odes observed in the Raman spectrum at 215. 267, and 337 cm-1 and a weak mode observed in the infrared spectrum at 287 cm-1 are assigned to the T2g, Eg, A1g, and T1u vibrational modes of the Nb6 octahedra. The assignment is supported by normal coordinate analysis and Raman measurements at 47 kbar. The valence force constants are f(Nb-Fi) = 2.04, f(Nb-Fa-a) = 1.30 and f(Nb-Nb) = 0.97 N cm-1 metal-to-metal interaction in the cluster.

scholarly journals On the forbidden graphene’s ZO (out-of-plane optic) phononic band-analog vibrational modes in fullerenes

2021 ◽  
Vol 4 (1) ◽  
Author(s):  
Jesús N. Pedroza-Montero ◽  
Ignacio L. Garzón ◽  
Huziel E. Sauceda
Keyword(s):  
High Frequency ◽  
Density Functional ◽  
Room Temperature ◽  
Bulk Material ◽  
Characteristic Line ◽  
Vibrational Modes ◽  
Frequency Range ◽  
Functional Theory ◽  
Phonon Band ◽  
Out Of Plane

AbstractThe study of nanostructures’ vibrational properties is at the core of nanoscience research. They are known to represent a fingerprint of the system as well as to hint the underlying nature of chemical bonds. In this work, we focus on addressing how the vibrational density of states (VDOS) of the carbon fullerene family (Cn: n = 20 → 720 atoms) evolves from the molecular to the bulk material (graphene) behavior using density functional theory. We find that the fullerene’s VDOS smoothly converges to the graphene characteristic line-shape, with the only noticeable discrepancy in the frequency range of the out-of-plane optic (ZO) phonon band. From a comparison of both systems we obtain as main results that: (1) The pentagonal faces in the fullerenes impede the existence of the analog of the high frequency graphene’s ZO phonons, (2) which in the context of phonons could be interpreted as a compression (by 43%) of the ZO phonon band by decreasing its maximum allowed radial-optic vibration frequency. And 3) as a result, the deviation of fullerene’s VDOS relative to graphene may hold important thermodynamical implications, such as larger heat capacities compared to graphene at room-temperature. These results provide insights that can be extrapolated to other nanostructures containing pentagonal rings or pentagonal defects.

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