Inelastic Neutron Scattering Spectrum of Cs2[B12H12]:  Reproduction of Its Solid-State Vibrational Spectrum by Periodic DFT

2006 ◽  
Vol 110 (10) ◽  
pp. 3744-3749 ◽  
Author(s):  
Damian G. Allis ◽  
Bruce S. Hudson
Keyword(s):  
Solid State ◽  
Vibrational Spectrum ◽  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Scattering Spectrum ◽  
Periodic Dft

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”.

Dynamics of sulfonated ionomers in the solid state: inelastic neutron scattering studies

1993 ◽  
Vol 26 (8) ◽  
pp. 2007-2011 ◽  
Author(s):  
Barbara Gabrys ◽  
Dong Huang ◽  
Frederico Nardi ◽  
Dennis G. Peiffer ◽  
John Tomkinson
Keyword(s):  
Solid State ◽  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron
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