Search results for "Vibrational spectrum"
showing 4 items of 4 documents
Structural and spectroscopic study of the Br2...3-Br-pyridine complex by DFT calculations.
2007
Abstract The structure and the Raman vibrational spectrum of the complex Br 2 ⋯3-Br-pyridine are determined by DFT calculations using different parametrizations. The calculations are performed taking into account the effects of the dichloromethane as solvent by the CPCM method. A value of 39 kJ mol −1 for the formation enthalpy and of 1 kJ mol −1 for the formation free energy at room temperature in presence of the solvent is found. The predicted Raman spectrum is compared with the experimental one and the essential features of the spectrum are well reproduced by the B3LYP parametrization. The intensity changes of the bands when going from the free moieties to the complex are also generally …
Rigidity and Dynamics of Random Spring Networks
1996
The static and dynamic elastic properties of two-dimensional random networks composed of Hookean springs are analyzed. These networks are proved to be nonrigid with respect to small deformations, and the floppy mode ratio is calculated exactly. The vibrational spectrum is shown to consist only of zero-frequency and localized modes. The exponential decay of the amplitude and velocity of the transient wave front are shown to be exactly described by a quasi-one-dimensional model of noninteracting paths of propagation.
Theory of vibrational anomalies in glasses
2015
Abstract The theory of elasticity with spatially fluctuating elastic constants (heterogeneous-elasticity theory) is reviewed. It is shown that the vibrational anomalies associated with the boson peak can be qualitatively and quantitatively explained in terms of this theory. Two versions of a mean-field theory for solving the stochastic equation of motion are presented: the coherent-potential approximation (CPA) and the self-consistent Born approximation (SCBA). It is shown that the latter is included in the former in the Gaussian and weak-disorder limit. We are able to discuss and explain cases in which the change of the vibrational spectrum by varying an external parameter can be accounted…
Disentangling boson peaks and Van Hove singularities in a model glass
2018
Using the example of a two-dimensional macroscopic model glass in which the interparticle forces can be precisely measured, we obtain strong hints for resolving a controversy concerning the origin of the anomalous enhancement of the vibrational spectrum in glasses (boson peak). Whereas many authors attribute this anomaly to the structural disorder, some other authors claim that the short-range order, leading to washed-out Van Hove singularities, would cause the boson-peak anomaly. As in our model system, the disorder-induced and shortrange--order-induced features can be completely separated, we are able to discuss the controversy about the boson peak in real glasses in a new light. Our find…