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Internal Vibrations (internal + vibration)
Selected AbstractsVibrational spectra of barium formate crystalJOURNAL OF RAMAN SPECTROSCOPY, Issue 12 2001Jianjun Liu The Raman spectra of barium formate were investigated at room temperature and liquid nitrogen temperature and the infrared absorption and reflection spectra at room temperature. The presence of two crystallographically non-equivalent sets of formate ions in the lattice results in the doubling of the internal modes in the vibrational spectra. The observed high-wavenumber vibrational bands are assigned to the internal vibrations of formate ions. Copyright © 2001 John Wiley & Sons, Ltd. [source] Conductance through a redox system in the Coulomb blockade regime: Many-particle effects and influence of electronic correlationsPHYSICA STATUS SOLIDI - RAPID RESEARCH LETTERS, Issue 1-2 2010Sabine Tornow Abstract We investigate the transport characteristics of a redox system weakly coupled to leads in the Coulomb blockade regime. The redox system comprises a donor and acceptor separated by an insulating bridge in a solution. It is modeled by a two-site extended Hubbard model which includes on-site and inter-site Coulomb interactions and the coupling to a bosonic bath. The current,voltage characteristics is calculated at high temperatures using a rate equation approach. For high voltages exceeding the Coulomb repulsion at the donor site the calculated transport characteristics exhibit pronounced deviations from the behavior expected from single-electron transport. Depending on the relative sizes of the effective on-site and inter-site Coulomb interactions on one side and the reorganization energy on the other side we find either negative differential resistance or current enhancement. Schematic view of the redox system with donor (D) and acceptor (A) coupled to the leads L and R. The electronic degrees of freedom of the DA system are coupled to the environment comprising internal vibrations and the solvent dynamics. The current is calculated as a function of the bias voltage Vb and gate voltage Vg. (© 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source] Dynamics of molecules in crystals from multi-temperature anisotropic displacement parameters.ACTA CRYSTALLOGRAPHICA SECTION A, Issue 5 2000The temperature evolution of atomic anisotropic displacement parameters (ADP's) of perdeuterobenzene and of urea in the temperature range between 12 and 123,K is investigated in terms of the model presented in paper I. For the benzene molecule, the temperature-dependent contributions to the ADP's are well described by three molecular librations and three molecular translations. For the urea molecule, the analysis revealed a low-frequency high-amplitude normal mode (~64,cm,1), which combines out-of-plane deformations of the NH2 groups with molecular libration. The pyramidalization motion allows the hydrogen-bonding pattern to be retained quite well, whereas this pattern is heavily distorted in the higher-frequency molecular librations. The results presented for urea go a step beyond those obtainable in a conventional rigid-body or segmented-rigid-body analysis because they show how correlations of atomic displacements in molecular crystals can be determined from the temperature evolution of ADP's. For both molecules, the analysis reveals temperature-independent contributions to the ADP's accounting for the high-frequency internal vibrations. It is the first time that such contributions have been extracted directly from single-crystal diffraction data for light atoms like hydrogen and deuterium as well as for heavier atoms like carbon, nitrogen and oxygen. These contributions agree well with those calculated from independent spectroscopic information. [source] A neutron diffraction study of xylitol: derivation of mean square internal vibrations for H atoms from a rigid-body descriptionACTA CRYSTALLOGRAPHICA SECTION B, Issue 5 2003Anders Østergaard Madsen A neutron diffraction study of xylitol (C5O5H12) is presented. The nuclear anisotropic displacement parameters have been analysed showing that the carbon,oxygen skeleton conforms to a rigid-body (TLS) description. Applying this TLS model to the xylitol H atoms allows characterization of the internal molecular displacements of the H nuclei, assuming that the observed H nuclear mean-square displacements are a sum of the internal displacements and rigid-body displacements. These internal molecular displacements are very similar for chemically equivalent H atoms and in good agreement with the values obtained by other methods. In all cases the smallest eigenvector of the residual mean-square displacement tensor is almost parallel to the X,H bond. The use of ab initio calculations to obtain the internal vibrations in xylitol is discouraging. Another 12 structures extracted from the literature which have been investigated by neutron diffraction were subjected to a similar analysis. The results for the nine compounds investigated at low temperature conform to the results from xylitol and provide estimates of the internal vibrations of H atoms in a range of chemical environments. [source] Directed anisotropy in bis(acetato-,2O,O,)diaquazinc(II) at 110 and 250,KACTA CRYSTALLOGRAPHICA SECTION C, Issue 2 2009Martin Lutz The molecule of the title compound, [Zn(C2H3O2)2(H2O)2], is located on a twofold axis in the crystal structure. The displacement parameters and the thermal expansion of the crystal show significant anisotropy. This is explained by the two-dimensional hydrogen-bonded structure, with only very weak interactions perpendicular to it. Besides the overall molecular motion, there are internal vibrations, which cause the Zn,O(carboxylate) bonds to fail the Hirshfeld rigid-bond test. It is shown that this can be interpreted in terms of the steric strain in the four-membered chelate ring due to the bidentate carboxylate coordination. [source] |