From isolated HCN molecules to the crystal: Inelastic neutron scattering, far infrared spectroscopy, and normal coordinate analysis

1989 ◽  
Vol 90 (7) ◽  
pp. 3430-3442 ◽  
Author(s):  
W. Langel ◽  
H. Kollhoff ◽  
E. Knözinger
Keyword(s):  
Infrared Spectroscopy ◽  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Far Infrared ◽  
Inelastic Neutron ◽  
Normal Coordinate Analysis ◽  
Far Infrared Spectroscopy ◽  
Normal Coordinate

Low-frequency single-crystal Raman, far-infrared, and inelastic neutron scattering studies of acetanilide at low temperature

1991 ◽  
Vol 95 (13) ◽  
pp. 5281-5286 ◽  
Author(s):  
Clifford T. Johnston ◽  
Stephen F. Agnew ◽  
Juergen Eckert ◽  
Llewellyn H. Jones ◽  
Basil I. Swanson ◽  
...  
Keyword(s):  
Low Temperature ◽  
Neutron Scattering ◽  
Single Crystal ◽  
Inelastic Neutron Scattering ◽  
Low Frequency ◽  
Far Infrared ◽  
Inelastic Neutron

An inelastic neutron scattering, Raman, far-infrared, and molecular dynamics study of the intermolecular dynamics of two ionic liquids

2020 ◽  
Vol 22 (16) ◽  
pp. 9074-9085 ◽  
Author(s):  
Thamires A. Lima ◽  
Vitor H. Paschoal ◽  
Rafael S. Freitas ◽  
Luiz F. O. Faria ◽  
Zhixia Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Power Spectrum ◽  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Far Infrared ◽  
Md Simulations ◽  
Inelastic Neutron ◽  
Tetraalkylammonium Cations

The THz dynamics of ionic liquids based on tetraalkylammonium cations were investigated by a combined usage of inelastic neutron scattering (INS), Raman, and far-infrared (FIR) spectroscopies and the power spectrum calculated by molecular dynamics (MD) simulations.

Phase transition in [Ca(NH3)6](ClO4)2 studied by neutron scattering methods and far infrared spectroscopy

2011 ◽  
Vol 509 (23) ◽  
pp. 6545-6550 ◽  
Author(s):  
Joanna Hetmańczyk ◽  
Łukasz Hetmańczyk ◽  
Anna Migdał-Mikuli ◽  
Edward Mikuli ◽  
Ireneusz Natkaniec
Keyword(s):  
Phase Transition ◽  
Infrared Spectroscopy ◽  
Neutron Scattering ◽  
Far Infrared ◽  
Far Infrared Spectroscopy

Analysis of Carbon Black-Filled Polymers by Vibrational Spectroscopy

1994 ◽  
Vol 48 (6) ◽  
pp. 669-673 ◽  
Author(s):  
Stewart F. Parker ◽  
Kenneth P. J. Williams ◽  
Peter Meehan ◽  
Mark A. Adams ◽  
John Tomkinson
Keyword(s):  
Raman Spectroscopy ◽  
Infrared Spectroscopy ◽  
Carbon Black ◽  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Filled Polymers ◽  
Major Disadvantage ◽  
Diamond Anvil ◽  
Suitable Reference

Carbon black-filled polymers are among the most challenging samples that an analyst may be called upon to identify. In this paper three novel methods of obtaining vibrational spectra from four different carbon black-filled polymers are evaluated: transmission infrared spectroscopy using a diamond anvil cell, Raman spectroscopy using 780-nm excitation, and inelastic neutron scattering. Overall, none of the three methods used in this work was totally satisfactory, but for most purposes infrared spectroscopy provides the best results in terms of spectrometer accessibility and the availability of suitable reference collections. Raman spectroscopy was successful only with one of the four polymers. Inelastic neutron scattering (INS) was successful in obtaining a spectrum with all four materials, but this success occurred only with respect to the hydrogenic part of the polymer, and, for many materials, it is the heteroelements, O, S, and halogens, that determine the important physical properties of the compound. For both Raman spectroscopy and INS, a major disadvantage is the lack of a suitable data base for identification of the materials.

scholarly journals Studies of Hydrogen Bond Vibrations of Hydrogen-Disordered Ice Ic

Crystals ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 668
Author(s):  
Xu-Hao Yu ◽  
Xiao-Ling Qin ◽  
Xiao-Tong Dong ◽  
Jing-Wen Cao ◽  
Xu-Liang Zhu ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Neutron Scattering ◽  
Density Functional ◽  
Inelastic Neutron Scattering ◽  
General Rule ◽  
Far Infrared ◽  
Infrared Region ◽  
Inelastic Neutron ◽  
Energy Splitting ◽  
Bond Peak

The hydrogen-disordered structure of ice, Ic, makes it difficult to analyze the vibrational normal modes in the far-infrared region (i.e., the molecular translation band). To clarify the origin of the energy-splitting of hydrogen bond vibrations in this area, a 64-molecule supercell was constructed and calculated using first-principles density functional theory. The results were in good agreement with inelastic neutron scattering experiments and our previous study of a hydrogen-ordered ice Ic model. Assisted by analytic equations, we concluded that the origin of the two hydrogen bond peaks in real ice Ic is consistent with that of hydrogen-ordered ice Ic: the peaks originate from two kinds of normal mode vibration. We categorize the four peaks in the far-infrared region recorded from inelastic neutron scattering experiments as the acoustic peak, the superposition peak, the two-hydrogen bond peak and the four-hydrogen bond peak. We conclude that the existence of two intrinsic hydrogen bond vibration modes represents a general rule among the ice family, except ice X.

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