Search results for "Vibration"
showing 10 items of 823 documents
Vibrational spectrum of the spin crossover complex [Fe(phen)(2)(NCS)(2)] studied by IR and Raman spectroscopy, nuclear inelastic scattering and DFT c…
2006
The vibrational modes of the low-spin and high-spin isomers of the spin crossover complex [Fe(phen)(2)(NCS)(2)] (phen = 1,10-phenanthroline) have been measured by IR and Raman spectroscopy and by nuclear inelastic scattering. The vibrational frequencies and normal modes and the IR and Raman intensities have been calculated by density functional methods. The vibrational entropy difference between the two isomers, DeltaS(vib), which is--together with the electronic entropy difference DeltaS(el)--the driving force for the spin-transition, has been determined from the measured and from the calculated frequencies. The calculated difference (DeltaS(vib) = 57-70 J mol(-1) K(-1), depending on the m…
Comparative Studies on IR, Raman, and Surface Enhanced Raman Scattering Spectroscopy of Dipeptides Containing ΔAla and ΔPhe
2012
Three dipeptides containing dehydroresidues (\DeltaAla, \Delta (Z)Phe, and \Delta (E)Phe) were examined by IR, Raman, and surface-enhanced Raman techniques for the first time. The effect of the size and isomer type of the β -substituent in the dehydroresidue on the conformational structure of the peptide was evaluated by using the analysis of IR and Raman bands. Additionally, SERS spectroscopy provided insight into the adsorption mechanism of these species on the metal surface. SERS spectra were recorded at alkaline pH on the silver sol using visible light excitation. The dehydroresidues studied here strongly influenced the SERS profile of the peptides. The most pronounced SERS signal for a…
Structure, Spectroscopy, and Spectral Tuning of the Gas-Phase Retinal Chromophore: The β-Ionone "Handle" and Alkyl Group Effect
2005
The low-lying singlet states (i.e. S0, S1, and S2) of the chromophore of rhodopsin, the protonated Schiff base of 11-cis-retinal (PSB11), and of its all-trans photoproduct have been studied in isolated conditions by using ab initio multiconfigurational second-order perturbation theory. The computed spectroscopic features include the vertical excitation, the band origin, and the fluorescence maximum of both isomers. On the basis of the S0-->S1 vertical excitation, the gas-phase absorption maximum of PSB11 is predicted to be 545 nm (2.28 eV). Thus, the predicted absorption maximum appears to be closer to that of the rhodopsin pigment (2.48 eV) and considerably red-shifted with respect to that…
Complexes of Glycolic Acid with Nitrogen Isolated in Argon Matrices. II. Vibrational Overtone Excitations
2019
Structural changes of glycolic acid (GA) complex with nitrogen induced by selective overtone excitation of the &nu
Structural and Molecular Characterization of meso-Substituted Zinc Porphyrins: A DFT Supported Study
2011
Structural parameters of a range of over 100 meso-substituted zinc porphyrins were reviewed and compared to show how far the nature of the functional group may affect the interatomic distances and bond angles within the porphyrin core. It was proved that even despite evident deformations of the molecular structure, involving twisting of the porphyrin's central plane, the coupled π-bonding system remains flexible and stable. DFT calculations were applied to a number of selected porphyrins representative for the reviewed compounds to emphasize the relevance of theoretical methods in structural investigations of complex macrocyclic molecular systems. Experimental and DFT-simulated IR spectral …
Quantum Chemical Parametrization and Spectroscopic Characterization of the Frenkel Exciton Hamiltonian for a J-Aggregate Forming Perylene Bisimide Dye
2012
Quantum chemical and quantum dynamical calculations are performed for a bay-substituted perylene bisimide dye up to its hexameric aggregate. The aggregate structure is determined by employing the self-consistent charge density functional tight-binding (SCC-DFTB) approach including dispersion corrections. It is characterized by a stabilization via two chains of hydrogen bonds facilitated by amide functionalities. Focusing on the central embedded dimer, the Coulomb coupling for this J-aggregate is determined by means of the time-dependent density functional theory (TDDFT) to be -514 cm(-1). Exciton vibrational coupling is treated within the shifted oscillator model from which five strongly co…
Ideal and physical barrier problems for non-linear systems driven by normal and Poissonian white noise via path integral method
2016
Abstract In this paper, the probability density evolution of Markov processes is analyzed for a class of barrier problems specified in terms of certain boundary conditions. The standard case of computing the probability density of the response is associated with natural boundary conditions, and the first passage problem is associated with absorbing boundaries. In contrast, herein we consider the more general case of partially reflecting boundaries and the effect of these boundaries on the probability density of the response. In fact, both standard cases can be considered special cases of the general problem. We provide solutions by means of the path integral method for half- and single-degr…
A comparison between models for the study of static and dynamic behavior of heterogeneous multilayer composite plates
2013
In composite plate structures, it is common to combine different materials with very different Young's moduli and densities. Damping treatments can also be added to prevent high levels of vibration. For discretized problems, the static and dynamic behavior of such heterogeneous structures can be carried out with the 3D elasticity theory but this often leads to very large systems. Therefore, plate theories and particularly equivalent single layer models are often preferred. Classical plate theories have then been adapted to these particular structures using shear correction factors. Higher order shear deformation theories, and more recently transverse shear warping functions, have been propo…
Damping performance of finite microperforated plates using multi-sized and spacial distributions of perforations
2023
In the context of structural dynamics, recent works by the authors showed that microperforations can be used to mitigate vibration. Microperforated plates (MPPs) have been shown to exhibit substantial added damping stemming from fluid-structure interactions and visco-thermal effect mechanisms in the boundary layers of the perforations during relative motion between the solid and the fluid contained in the perforations. The added damping reaches a maximum for a characteristic frequency, depending only on the perforation diameter. Choosing the perforation diameter so that the characteristic frequency coincides with the natural frequency of the plate reduces the mode contribution of the plate.…
Digital simulation of multivariate earthquake ground motions
2000
In this paper a new generation procedure of multivariate earthquake ground motion is presented. The technique takes full advantage of the decomposition of the power spectral density matrix by means of its eigenvectors. The application of the method to multivariate ground accelerations shows some very interesting physical properties which allows one to obtain significant reduction of the computational effort in the generation of sample functions relative to multivariate earthquake ground motion processes. Copyright © 2000 John Wiley & Sons, Ltd.