Search results for "anharmonicity"
showing 10 items of 118 documents
Computer simulation of disordering and premelting of low-index faces of copper.
1992
Molecular dynamics and the effective-medium theory have been applied to investigate the structure and dynamics of (110), (100), and (111) faces of copper in the whole temperature range from 0 K up to the bulk melting point, which has been determined to be 1240\ifmmode\pm\else\textpm\fi{}25 K. The observed order in the surface stability follows the order in the packing density. (110) disorders first via anharmonic effects (up to 700 K), then by vacancy-adatom formation and finally by premelting of the surface at about 1200 K. The (110) solid-melt interface is anisotropic and broadened, having a tendency to form small fluctuating (111) facets in equilibrium, which is suggested to be the atomi…
Raman spectroscopy and high-overtone driven isomerization of glyoxylic acid in solid argon
2013
High-overtone induced chemistry of glyoxylic acid isolated in a low-temperature argon matrix was investigated using Raman spectroscopy. The Raman spectra of two most stable conformers of glyoxylic acid are presented. Upon excitation in high overtone vibrational bands by 532 nm irradiation of the lowest energy conformer most abundant in neat deposited sample, the isomerization of glyoxylic acid was observed. The process most plausible proceeds via absorption into the fifth vibrational overtone state of the OH group or its combination with the torsional vibrational transition. The assignment of the fundamental vibrational spectra was assisted by quantum chemical harmonic and anharmonic vibrat…
Low-lying collective states inRu98–106isotopes studied using a microscopic anharmonic vibrator approach
2003
Anharmonic features of the low-lying collective states in the $^{98--106}\mathrm{Ru}$ isotopes have been investigated systematically by using the microscopic anharmonic vibrator approach (MAVA). MAVA is based on a realistic microscopic $G$-matrix Hamiltonian, only slightly renormalized in the adopted large realistic single-particle spaces. This Hamiltonian is used to derive equations of motion for the mixing of one- and two-phonon degrees of freedom starting from collective phonons of the quasiparticle random-phase approximation. Analysis of the level energies and the electric quadrupole decays of the two-phonon type of states indicates that $^{100}\mathrm{Ru}$ can be interpreted as being a…
Raman scattering study of the anharmonic effects in CeO2−ynanocrystals
2007
We have studied the temperature dependence of the F2g Raman mode phonon frequency and broadening in CeO2−y nanocrystals. The phonon softening and phonon linewidth are calculated using a model which takes into account the three-and four-phonon anharmonic processes. A detailed comparison of the experimental data with theoretical calculations revealed the predominance of four-phonon anharmonic processes in the temperature dependence of the phonon energy and broadening of the nanocrystals. On the other hand, three-phonon processes dominate the temperature behavior of phonons in polycrystalline samples. The anti-Stokes/Stokes peak intensity ratio was also investigated and found to be smaller for…
Gas-Phase Vibrational Spectroscopy of the Hydrocarbon Cations l-C3H+, HC3H+, and c-C3H2+: Structures, Isomers, and the Influence of Ne-Tagging
2019
We report the first gas-phase vibrational spectra of the hydrocarbon ions C3H+ and C3H2+. The ions were produced by electron impact ionization of allene. Vibrational spectra of the mass-selected ions tagged with Ne were recorded using infrared predissociation spectroscopy in a cryogenic ion trap instrument using the intense and widely tunable radiation of a free electron laser. Comparison of high-level quantum chemical calculations and resonant depletion measurements revealed that the C3H+ ion is exclusively formed in its most stable linear isomeric form, whereas two isomers were observed for C3H2+. Bands of the energetically favored cyclic c-C3H2+ are in excellent agreement with calculated…
Replica field theory for anharmonic sound attenuation in glasses
2011
Abstract A saddle-point treatment of interacting phonons in a disordered environment is developed. In contrast to crystalline solids, anharmonic attenuation of density fluctuations becomes important in the hydrodynamic regime, due to a broken momentum conservation. The variance of the shear modulus Δ2 turns out to be the strength of the disorder enhanced phonon–phonon interaction. In the low-frequency regime (below the boson peak frequency) we obtain an Akhiezer-like sound attenuation law Γ ∝ Τω2. Together with the usual Rayleigh scattering mechanism this yields a crossover of the Brillouin linewidth from a ω2 to a ω4 regime. The crossover frequency ωc is fully determined by the boson peak …
Nonlinear excitations in a compressible quantum Heisenberg chain
2000
Abstract We investigate, both analytically and numerically, nonlinearly coupled magnetic and elastic excitations of compressible Heisenberg chains. From a shallow water wave treatment of perturbation terms, one can derive two types of coupled equations which are coupled Boussinesq and nonlinear Schrodinger (NLS) equations and coupled Boussinesq and NLS-like equations. We also simulate collisions between magnetic and elastic solitons in the compressible Heisenberg chain when a nonlinearized approach is performed to deal with the magnetic modes in the presence of harmonic as well as anharmonic interactions. Finally, from a fast Fourier transform (FFT) algorithm, the dynamical structure factor…
Quantization as a consequence of the group law
1982
A method of gemetric quantization which solely makes use of the structure of the symmetry group of the dynamical system is proposed; the classical limit is discussed along similar lines. The method is applied to two examples, the free particle and the harmonic oscillator.
Evolution towards centrosymmetry of the nonlinear-optical materialRbTiOPO4in the temperature range 293–973 K: Alkaline displacements and titanyl defo…
1998
The crystal structure of rubidium titanyl phosphate, ${\mathrm{RbTiOPO}}_{4}$ (space group ${\mathrm{Pna}2}_{1}$), has been refined at room temperature, and at 473, 673, 873, and 973 K, by using single-crystal x-ray-diffraction techniques. The data show a large anharmonic motion of the rubidium ions increasing with temperature. To describe the importance of this motion in the phase-transition procedure and in the ionic conductivity phenomenon, two models are developed. The study of the deviation to the centrosymmetric structure (space group Pnan) shows that the change towards centrosymmetry of the titanyl groups correlates directly with the observed variation of the second-harmonic generati…
STATISTICAL MECHANICS OF NONCLASSIC SOLITONIC STRUCTURES-BEARING DNA SYSTEM
2011
We theoretically investigate the thermodynamic properties of modified oscillator chain proposed by Peyrard and Bishop. This model obtained by adding the quartic anharmonicity term to the coupling in the Peyrard–Bishop model is useful to model the coexistence of various phases of the molecule during the denaturation phenomenon. Within the model, the negative anharmonicity is responsible for the sharpness of calculated melting curves. We perform the transfer integral calculations to demonstrate that the model leads to a good agreement with known experimental results for DNA.