scholarly journals Computing analysis of lattice vibrations of ice VIII

RSC Advances ◽  
2017 ◽  
Vol 7 (51) ◽  
pp. 31789-31794 ◽  
Author(s):  
Shu-Kai Yao ◽  
Peng Zhang ◽  
Ying Zhang ◽  
Ying-Bo Lu ◽  
Tian-Lin Yang ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Dynamic Process ◽  
Inelastic Neutron Scattering ◽  
Lattice Vibration ◽  
Normal Modes ◽  
Inelastic Neutron ◽  
Simulation Methods ◽  
Lattice Vibrations ◽  
Photon Scattering ◽  
Computing Simulation

We devise an approach to link inelastic neutron scattering with photon scattering experiments by computing simulation methods. The dynamic process of 33 normal modes of lattice vibration of Ice VIII are precisely illustrated based on CASTEP code.

The Inelastic Neutron Scattering spectrum of 2,4-Dinitroimidazole and the Reproduction of Its Solid-State Features by Periodic DFT methods

2005 ◽  
Vol 896 ◽  
Author(s):  
Jennifer Ciezak ◽  
Samuel F. Trevino
Keyword(s):  
Solid State ◽  
Neutron Scattering ◽  
Vibrational Energy ◽  
Inelastic Neutron Scattering ◽  
Lattice Vibration ◽  
Inelastic Neutron ◽  
Lattice Vibrations ◽  
Dft Methods ◽  
Scattering Spectrum ◽  
Scattering Spectra

AbstractThe inelastic neutron scattering spectra of 2, 4 –Dinitroimidazole (24DNI) are presented from 25 to 1200 cm-1. Direct comparisons were made to the experimental spectra using solid-state calculation methods at the BLYP/dnd, BP/dnd, and PWC/dnd theory levels. Comparison of the observed and calculated INS spectra revealed that the BLYP/dnd calculations provide the best description of the experimental INS spectrum below 1000 cm-1. The PWC/dnd calculations were found to give the best vibrational agreement with the experimental frequencies above 1000 cm-1. In addition, the six experimental lattice vibrations were assigned. The first overtone of the lattice vibration with the highest vibrational energy is nearly degenerate with one of the fundamental vibrations, suggesting the possibility of a “doorway mode”.

Lattice vibrations inLa(Ce)Fe4Sb12andCoSb3: Inelastic neutron scattering and theory

2006 ◽  
Vol 73 (1) ◽  
Author(s):  
J. L. Feldman ◽  
Pengcheng Dai ◽  
T. Enck ◽  
B. C. Sales ◽  
D. Mandrus ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Lattice Vibrations

scholarly journals Exotic spectra and lattice vibrations of ice X using the DFT method

2018 ◽  
Author(s):  
Lu Jiang ◽  
Shu-Kai Yao ◽  
Kai Zhang ◽  
Ze-Ren Wang ◽  
Hui-Wen Luo ◽  
...  
Keyword(s):  
Vibrational Spectrum ◽  
Inelastic Neutron Scattering ◽  
Normal Modes ◽  
Dft Method ◽  
Theoretical Work ◽  
Inelastic Neutron ◽  
Lattice Vibrations ◽  
Ideal Crystal ◽  
Two Peaks ◽  
Ice Phase

A typical vibrational spectrum in the ice phase has four separate bands: translation, libration, bending and stretching. Ice X, the final ice phase under high pressure, shows an exotic vibrational spectrum. Theoretically, an ideal crystal of ice X only has one peak at 998 cm-1 for Raman scattering and two peaks at 450 cm-1 and 1507 cm-1 for infrared absorption in this work. These three characteristic peaks are indicators of the phase transition between ice VII/VIII and ice X. Despite much experimental and theoretical work on ice X, only this study has clearly indicated these characteristic peaks in the region of the IR band. The phonon density of states shows quite different features than ice VIII, which could be verified by inelastic neutron scattering in the future. The dynamic processes of 15 vibrational normal modes are discussed and the typical hydrogen bonds are missing.

scholarly journals Exotic Spectra and Lattice Vibrations of Ice X Using the DFT Method

Molecules ◽  
2018 ◽  
Vol 23 (11) ◽  
pp. 2780 ◽  
Author(s):  
Lu Jiang ◽  
Shu-Kai Yao ◽  
Kai Zhang ◽  
Ze-Ren Wang ◽  
Hui-Wen Luo ◽  
...  
Keyword(s):  
Vibrational Spectrum ◽  
Inelastic Neutron Scattering ◽  
Harmonic Approximation ◽  
Normal Modes ◽  
Dft Method ◽  
Inelastic Neutron ◽  
Lattice Vibrations ◽  
Ideal Crystal ◽  
Two Peaks ◽  
Ice Phase

A typical vibrational spectrum in the ice phase has four separate bands: Translation, libration, bending, and stretching. Ice X, the final ice phase under high pressure, shows an exotic vibrational spectrum. Based on harmonic approximation, an ideal crystal of ice X has one peak, at 998 cm−1, for Raman scattering and two peaks, at 450 cm−1 and 1507 cm−1, for infrared absorption in this work. These three characteristic peaks are indicators of the phase transition between ice VII and VIII and ice X. Despite many experimental and theoretical works on ice X, only this study has clearly indicated these characteristic peaks in the region of the IR band. The phonon density of states shows quite different features than ice VIII, which could be verified by inelastic neutron scattering in the future. The dynamic processes of 15 vibrational normal modes are discussed and the typical hydrogen bonds are missing.

Anomalous vibrational modes in acetanilide as studied by inelastic neutron scattering

1992 ◽  
Vol 2 (10) ◽  
pp. 1929-1939 ◽  
Author(s):  
Mariette Barthes ◽  
Juegen Eckert ◽  
Susanna W. Johnson ◽  
Jacques Moret ◽  
Basil I. Swanson ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Vibrational Modes
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