Neutron scattering inelastic, spectra

H. Jobic, J. Tomkinson A. Renouprez (1980). Mol. Phys., 39, 989-995. Neutron inelastic scattering spectrum and valence force field for benzenetricarbonylchromium. 

Phys. Chem., 96, 22-24. Neutron inelastic scattering spectrum of footballene C6o-R.L. Capjjelletti, J.R.D. Copley, W.A. Kamitakahara, F. Li, J.S. Lannin, D. Ramage (1991). Phys. Rev. Lett., 66, 3261-3264. Neutron measurements of intramolecular vibrational modes in Cjo-... 

Fig. 31. Background corrected neutron inelastic scattering spectrum of CePdj and its diamagnetic reference compound YPdj at 7 =145K. The hatched area is due to the nuclear incoherent elastic scattering. (From Holland-Moritz et al. 1982.)...

The neutron inelastic scattering spectra of 2,4-dinitroimidazole have been registered and calculated by solid-slate calculation methods at BLYP/dnd, BP/dnd, and PWC/dnd theory levels [682], Comparison of the observed and calculated neutron spectra reveals that the BLYP/dnd calculations provide the best description of the experimental spectrum. 

H. Jobic (1984). Chem. Phys. Lett., 106, 321-324. Neutron inelastic-scattering from ethylene—an unusual spectrum. 

The dispersion relation contains the most important information concerning vibration normal modes in a crystal. Lattice vibrations can be measured experimentally by means of classical vibration spectroscopic techniques (infrared and Raman) or neutron inelastic scattering. However, only the latter technique allows one to measure the full spectrum in a range of k vectors, whereas with infrared and Raman spectroscopy, only lattice vibrations at T can be detected. This limitation for measuring phonon dispersions is serious, becuase neutron scattering experiments are demanding. 

Figure 7 Experimental and theoretical inelastic neutron scattering spectrum from staphylococcal nuclease at 25 K. The experimental spectrum was obtained on the TFXA spectrometer at Oxford. The calculated spectrum was obtained from a normal mode analysis of the isolated molecule. (From Ref. 28.)...

The inelastic neutron TOF spectrum of a butane monolayer adsorbed on Carbopack B at 80 K (10) is shown at the top of Fig. 6. The background inelastic scattering from the substrate has been subtracted. Typical counting time for such a spectrum is -100 hours. The intramolecular torsional modes of the CH, and CH groups observed in the bulk liquid and solid (23) are also found in the monolayer spectrum. In the two methyl torsionsal modes the CH, groups rotate either in the same or opposite sense about the terminal C-C bonds, and in the CH2-CH torsion the two halves of the molecule rotate in the opposite sense about the internal C-C bond. In addition to the intramolecular torsional modes, new features appear in the monolayer spectrum which are not observed in bulk samples an intense peak at -112 cm"-1 and a broader band centered at 50 cm-1. 

Comparison of neutron scattering of lysozyme at 0.07 and 0.20 h (Smith et al., 1987) showed that hydration decreased elastic scattering and increased inelastic scattering between 0.8 and 4.0 cm". This observation is consistent with an increase in the number of low-frequency modes. Normal mode analysis indicates that the lowest frequency mode of lysozyme and the hinge-bending mode fall in this frequency range (Brooks and Karplus, 1985 Bruccoleri et al., 1986 Levitt et al., 1985). Hydration of a protein has little effect on the scattering spectrum, outside of that noted above (Cusack, 1989). 

Figure 8 Inelastic neutron scattering spectrum of the KHCO3 crystal at 4 K in the "tunnelling" region and band decomposition into Gaussian profiles.

G.D. Alter, D.M. Chapman, R.E. Hester, D.A. Green, P.C.H. Mitchell J. Tomkinson (1997). J. Chem. Soc., Faraday Trans., 93, 2977-2980. Refined ab initio inelastic neutron scattering spectrum of thiophene. 

B.S. Hudson, D.A. Braden, S.F. Parker H. Prinzbach (2000). Angew. Chem. Int. Ed., 39, 514-516. The vibrationally inelastic neutron scattering spectrum of dodecahedrane Experiment and DFT simulation. 

Chem. Phys., 261, 239-247. Vibrational analysis of the inelastic neutron scattering spectrum of pyridine. 

A. Navarro, J. Vaquez, M. Montejo, J.J.L. Gonzalez G.J. Kearley (2002). Chem. Phys. Lett., 361, 483-491. A reinvestigation of the and Vjo modes of pyridazine on the basis of the inelastic neutron scattering spectrum analysis. 

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