Search results for "Anharmonicity"
showing 10 items of 118 documents
Complexes of HXeY with HX (Y, X = F, Cl, Br, I) : Symmetry-Adapted Perturbation Theory Study and Anharmonic Vibrational Analysis
2023
A comprehensive analysis of the intermolecular interaction energy and anharmonic vibrations of 41 structures of the HXeY· · · HX (X, Y = F, Cl, Br, I) family of noble-gas-compound complexes for all possible combinations of Y and X was conducted. New structures were identified, and their interaction energies were studied by means of symmetry-adapted perturbation theory, up to secondorder corrections: this provided insight into the physical nature of the interaction in the complexes. The energy components were discussed, in connection to anharmonic frequency analysis. The results show that the induction and dispersion corrections were the main driving forces of the interaction, and that their…
Berry Phase and Parametric Harmonic Oscillator
2001
Our concern in this section is once more with the time-dependent harmonic oscillator with Lagrangian $$\displaystyle{ L = \frac{1} {2}\dot{x}^{2} -\frac{1} {2}\omega ^{2}(t)x^{2}\;. }$$ To present a coherent picture of the whole problem, let us briefly review some of the results of Chap. 21. There we found the propagation function
Effects of quantum statistics of phonons on the thermal conductivity of silicon and germanium nanoribbons.
2012
: We present molecular dynamics simulation of phonon thermal conductivity of semiconductor nanoribbons with an account for phonon quantum statistics. In our semiquantum molecular dynamics simulation, dynamics of the system is described with the use of classical Newtonian equations of motion where the effect of phonon quantum statistics is introduced through random Langevin-like forces with a specific power spectral density (color noise). The color noise describes interaction of the molecular system with the thermostat. The thermal transport of silicon and germanium nanoribbons with atomically smooth (perfect) and rough (porous) edges are studied. We show that the existence of rough (porous)…
Strong-coupling expansions for the -symmetric oscillators
1998
We study the traditional problem of convergence of perturbation expansions when the hermiticity of the Hamiltonian is relaxed to a weaker symmetry. An elementary and quite exceptional cubic anharmonic oscillator is chosen as an illustrative example of such models. We describe its perturbative features paying particular attention to the strong-coupling regime. Efficient numerical perturbation theory proves suitable for such a purpose.
Theoretical investigations of the IR spectroscopy of Ni(C(2)S(2)H(2))(2). A case study of the P_VMWCI(2) algorithm including anharmonic effects.
2010
The near infrared (NIR) spectra of bis(ethylene-1,2-dithiolato)nickel, Ni(C(2)S(2)H(2))(2) are fully interpreted here by applying a method developed for efficient automatic computation of both the infrared wave numbers and the intensities. The employed procedure uses parallel variational multiple window configuration interaction wave functions, the so-named P_VMWCI(2) algorithm, which incorporates both the mechanical and the electric anharmonic effects. It is shown that inclusion of anharmonicities is crucial for correctly assigning the fundamental, combination, and overtone vibrational frequencies in the infrared spectrum of the target system, for which conflicting assignments are found in…
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…
Study of High-Temperature Behaviour of ZnO by Ab Initio Molecular Dynamics Simulations and X-ray Absorption Spectroscopy
2021
Wurtzite-type zinc oxide (w-ZnO) is a widely used material with a pronounced structural anisotropy along the c axis, which affects its lattice dynamics and represents a difficulty for its accurate description using classical models of interatomic interactions. In this study, ab initio molecular dynamics (AIMD) was employed to simulate a bulk w-ZnO phase in the NpT ensemble in the high-temperature range from 300 K to 1200 K. The results of the simulations were validated by comparison with the experimental Zn K-edge extended X-ray absorption fine structure (EXAFS) spectra and known diffraction data. AIMD NpT simulations reproduced well the thermal expansion of the lattice, and the pronounced …
On the propagation of a perturbation in an anharmonic system
2007
We give a not trivial upper bound on the velocity of disturbances in an infinitely extended anharmonic system at thermal equilibrium. The proof is achieved by combining a control on the non equilibrium dynamics with an explicit use of the state invariance with respect to the time evolution.
Protein dynamics: conformational disorder, vibrational coupling and anharmonicity in deoxy-hemoglobin and myoglobin.
1993
In this work we study the temperature dependence of the Soret band lineshape of deoxymyoglobin and deoxyhemoglobin, in the range 300-20 K. To fit the measured spectra we use an approach originally proposed by Champion and coworkers (Srajer et al. 1986; Srajer and Champion 1991). The band profile is modelled as a Voigt function that accounts for the coupling with low frequency vibrational modes, whereas the coupling with high frequency modes is responsible for the vibronic structure of the spectra. Moreover, owing to the position of the iron atom out of the mean heme plane, inhomogeneous broadening brings about a non-Gaussian distribution of 0-0 electronic transition frequencies. The reporte…
Dynamic properties of some β-chain mutant hemoglobins
1995
The thermal behavior of the Soret band relative to the carbonmonoxy derivatives of some beta-chain mutant hemoglobins is studied in the temperature range 300-10 K and compared to that of wild-type carbonmonoxy hemoglobin. The band profile at various temperatures is modeled as a Voigt function that accounts for homogeneous broadening and for the coupling with high- and low-frequency vibrational modes, while inhomogeneous broadening is taken into account with a gaussian distribution of purely electronic transition frequencies. The various contributions to the over-all bandwidth are singled out with this analysis and their temperature dependence, in turn, gives information on structural and dy…