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Showing 1 to 20 of 70 for “"Vibrational spectra"”.
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The Vibrational Spectra of Chlorosubstituted Hydrocarbons
Infrared spectra of saturated and unsaturated chlorinated hydrocarbons have been studied using low temperature techniques, including isolation in an inert matrix. The compounds were selected in relation to problems in the understanding of the properties of poly (vinyl chloride).<br/><br/>The …
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The vibrational spectra of rectangular plates
… of thin rectangular plates. The frequency spectra of different modes have been investigated as a function of the material elastic moduli and the plate geometry. Most of the work was carried out on isotropic materials. For square plates a wide selection of materials were used. These were …
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Crystal field aspects of vibrational spectra
… This is particularly true of their electronic spectra, magnetochemistry and chemical thermodynamic properties. However, these theories have been ignored in relation to the explanation of changes observed in the infrared spectra of series of transition metal complexes on change of central …
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Approximations to Matsubara Dynamics for Vibrational Spectra
… efficiently including nuclear quantum effects in vibrational spectra, with a particular focus on anharmonic dynamics and non-fundamental transitions. All the methods investigated are approximations to Matsubara dynamics, which is a rigorous theoretical framework that recovers quantum …
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Vibrational Spectra and Bonding in Platinum(iv) Cyanide Complexes
Made available in DSpace on 2014-12-10T23:01:17Z (GMT). No. of bitstreams: 1 7212295.pdf: 4165371 bytes, checksum: 11b96dbd38cb39a325c80afb4a79678a (MD5) Previous issue date: 1971
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Correlations of the Bonding in Lewis Adducts With Their Vibrational Spectra
Made available in DSpace on 2014-12-09T17:35:25Z (GMT). No. of bitstreams: 1 6604269.pdf: 2933275 bytes, checksum: ef10b114f63293172d2cd41ef53f117d (MD5) Previous issue date: 1965
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Lattice vibrational spectra of several mixed crystals of Cds and CdSe.
Thesis: M.S., Massachusetts Institute of Technology, Department of Physics, 1967
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High-pressure studies of the vibrational spectra of polymers and associated materials
… in this thesis is the effect of pressure on the vibrational spectra of a series of eleven crystalline paraffin hydrocarbons from n-C$\sb8$H$\sb{18}$ to n-C$\sb{36}$H$\sb{74}$ plus n-C$\sb8$D$\sb{18}$ and a few branched chain compounds. Also presented are data for a series of six polyethylenes of …
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Characterizing the Vibrational Spectra of Hydrogen Bonded Systems with Molecular Dynamics Simulations and Quantum Chemical Methods
… of DMD for the purpose of investigating complex spectral features in N<sub>2</sub>H<sup>+</sup>···OC, N<sub>2</sub>D<sup>+</sup>···OC, C<sub>2</sub>O<sub>4</sub>H<sup>-</sup>, C<sub>2</sub>O<sub>4</sub>D<sup>-</sup> and (HCOOH)<sub>2</sub>. The proton transfer as a vibrational motion consists of …
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Crystal field aspects of the vibrational spectra of some metal complexes of tropolone and nitrogen donor ligands
Previous work on crystal field aspects of the vibrational spectra of metal β-ketoenolates has been extended here to metal tropolonate complexes. The crystal field trends have been used to assist in the assignment of metal sensitive vibrations to the transition metal tropolonate complexes. A study …
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Experimental spectroscopic and theoretical studies of organic compounds and polymeric structures
… Raman as well as aqueous solution state Raman spectra are reported for urazole, 4-methylurazole and their deuterated derivatives. DFT calculations, at the B3-LYP/cc-pVDZ level, established that the structures and vibrational spectra of the molecules can be interpreted using a model with …
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Vibrations in elemental amorphous semiconductors
In this thesis calculations of the vibrational spectra appropriate to structural models of the elemental amorphous semiconductors a-Ge, a-As and a-Se are presented. Simple dynamical models, involving restoring forces for bond length and angle variations only, provide information on the …
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Graphene and graphane functionalization using hydrogen and nitrogen electronic optical and vibrational signatures
… for microelectronic applications. Optical and vibrational spectra are calculated as a means of characterization. Calculations performed using DFT and Quantum Espresso.
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On the topological properties of the vibrations of solids
… describe the band structures of electrons and vibrational spectra of nuclei for topological analysis. Two concepts are introduced to investigate the non-trivial band crossing in the vibrational spectra. Depending the number of phonon bands and the intrinsic crystalline symmetry, the topological …
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Evaluation of Non-Covalent Interaction Models in Molecular Crystals Using Terahertz Spectroscopy
… that can be used to evaluate the low-frequency vibrational spectra of solid-state crystalline materials. Since THz spectroscopy is sensitive to both the intermolecular and intramolecular forces that govern the formation of crystalline materials, it is an ideal tool to investigate the accuracy of …
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Understanding the Vibrational Features of Hydrogen-Bonded Dimers
… broad and unusually shaped features in their vibrational spectra. The origin of these features is oftentimes unclear. Consequently, computational methods are frequently used to model these features in order to better understand their origin. However, reproducing these features with …
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Spectroscopic Studies of Molecular Conformations
The vibrational spectra of a series of diesters of fumaric and maleic acids and also of substituted butadienes have been investigated over a range of temperatures and phases. The effects on infrared and Raman spectra of altering the temperature and phase of these compounds (using matrix isolation …
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Study of the Interplay Among Non -Covalent Interactions in Structural Determination of Gas Phase Cluster Ions
… therefore a possible structural change. In the vibrational spectra of Li+(Benzene)n(Water)1--4 clusters, pi-H bonding bands dominated, while water-water hydrogen bonding features dominated the spectra of Cs+(Benzene)n(Water)1--4 clusters. The lithium ion retains a full solvent shell of four …
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