Incoherent inelastic neutron spectra of hydridocarbonyls. Mid-infrared vibrational frequencies for HCo(CO)4

1970 ◽  
pp. 970 ◽  
Author(s):  
J. W. White ◽  
C. J. Wright
Keyword(s):  
Inelastic Neutron ◽  
Vibrational Frequencies ◽  
Mid Infrared ◽  
Neutron Spectra

Inelastic neutron scattering and prompt fission neutron spectra for 237Np

2000 ◽  
Vol 27 (18) ◽  
pp. 1643-1667 ◽  
Author(s):  
N.V. Kornilov ◽  
A.B. Kagalenko ◽  
V.Ya. Baryba ◽  
V.G. Demenkov ◽  
S.V. Pupko ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Inelastic Neutron Scattering ◽  
Fission Neutron ◽  
Inelastic Neutron ◽  
Neutron Spectra ◽  
Prompt Fission ◽  
Prompt Fission Neutron

scholarly journals Progress in the Characterization of the Surface Species in Activated Carbons by means of INS Spectroscopy Coupled with Detailed DFT Calculations

2015 ◽  
Vol 2015 ◽  
pp. 1-8 ◽  
Author(s):  
Andrea Piovano ◽  
Andrea Lazzarini ◽  
Riccardo Pellegrini ◽  
Giuseppe Leofanti ◽  
Giovanni Agostini ◽  
...  
Keyword(s):  
Activated Carbon ◽  
Activated Carbons ◽  
Inelastic Neutron ◽  
Industrial Applications ◽  
Surface Species ◽  
Dft Methods ◽  
Neutron Spectra ◽  
Out Of Plane ◽  
Bending Modes

Activated carbons are materials with relevance in different industrial applications. Due to the inherent complexity and heterogeneity of their structures, an easy assignment of the species present on their surface has a challenging result. Only recently, with the possibility to collect well-resolved inelastic neutron spectra and to simulate by DFT methods more or less extended graphitic clusters, this task is starting to become feasible. Here we report our investigation on a steam activated carbon and we show that different vibrations in the region of out-of-plane C-H bending modes are specifically connected to hydrogen terminations belonging to extended and regular borders or to short and defective ones. Furthermore, simulations including heteroatoms such as oxygen allowed us to point out spectral regions with a contribution from carboxyl species.

Inelastic Neutron Spectra of Uranium Tetrafluoride Hydrate, UF4(H2O)2.5

2021 ◽  
Author(s):  
Andrew Miskowiec ◽  
K. J. Pastoor ◽  
Jonathan H. Christian ◽  
J. L. Niedziela ◽  
Bryan J. Foley ◽  
...  
Keyword(s):  
Inelastic Neutron ◽  
Uranium Tetrafluoride ◽  
Neutron Spectra

scholarly journals Quantum Mechanical Modeling of the Vibrational Spectra of Minerals with a Focus on Clays

Minerals ◽  
2019 ◽  
Vol 9 (3) ◽  
pp. 141 ◽  
Author(s):  
James Kubicki ◽  
Heath Watts
Keyword(s):  
Vibrational Spectra ◽  
Density Functional ◽  
Inelastic Neutron Scattering ◽  
Isotopic Fractionation ◽  
Inelastic Neutron ◽  
Vibrational Frequencies ◽  
Quantum Mechanical ◽  
Dft Methods ◽  
Additional Information ◽  
Starting Point

We present an overview of how to use quantum mechanical calculations to predict vibrational frequencies of molecules and materials such as clays and silicates. Other methods of estimating vibrational frequencies are mentioned, such as classical molecular dynamics simulations; references are given for additional information on these approaches. Herein, we discuss basic vibrational theory, calculating Raman and infrared intensities, steps for creating realistic models, and applications to spectroscopy, thermodynamics, and isotopic fractionation. There are a wide variety of programs and methods that can be employed to model vibrational spectra, but this work focuses on hybrid density functional theory (DFT) approaches. Many of the principles are the same when used in other programs and DFT methods, so a novice can benefit from simple examples that illustrate key points to consider when modeling vibrational spectra. Other methods and programs are listed to give the beginner a starting point for exploring and choosing which approach will be best for a given problem. The modeler should also be aware of the numerous analytical methods available for obtaining information on vibrations of atoms in molecules and materials. In addition to traditional infrared and Raman spectroscopy, sum-frequency generation (SFG) and inelastic neutron scattering (INS) are also excellent techniques for obtaining vibrational frequency information in certain circumstances.

Comparison of magnetization, magnetostriction and inelastic-neutron spectra of Y1−Tb Pd3 alloys

1980 ◽  
Vol 15-18 ◽  
pp. 607-608 ◽  
Author(s):  
H.-W. Ludwigs ◽  
U. Häfner ◽  
E. Holland-Moritz ◽  
W. Zell ◽  
B. Roden ◽  
...  
Keyword(s):  
Inelastic Neutron ◽  
Neutron Spectra
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