Related papers: Monitorization of the H-O Bond Flexibility
This work considers how the properties of hydrogen bonded complexes, D-H....A, are modified by the quantum motion of the shared proton. Using a simple two-diabatic state model Hamiltonian, the analysis of the symmetric case, where the donor…
We present ab initio results for the electron-phonon interaction of the \Gamma-point phonons in the tetragonal high-temperature phase of La2CuO4. Eigenfrequencies and eigenvectors for the symmetry-allowed phonon modes are calculated with…
We study beating of a probe field with a time-varying susceptibility in a coherently prepared Raman medium. We consider the general case of an arbitrary variation of susceptibility, which corresponds to a superposition of an arbitrary…
We use the term "bond polaron" for a phonon coupled entity which makes the link between neighboring conductive CuO_2 layers in high-Tc superconductive materials. The link is essential for the superconductivity which requires a long range…
Soft x-ray spectroscopy is used to investigate the strain dependence of the metal-insulator transition of VO2. Changes in the strength of the V 3d - O 2p hybridization are observed across the transition, and are linked to the structural…
The nanocrystallite have the finite number of the oscillation modes. Their number increases proportionally to a cube of the characteristic size. Thus the oscillation spectrum of nanocrystal becomes discrete, and the separate modes of…
We report a comparative study of the dynamics of Cu2O, Ag2O and Au2O (i.e. M2O with M = Au, Ag and Cu) using first principle calculations based on the density functional theory. Here for the first time we show that the nature of chemical…
Density functional perturbation theory calculations of alpha-quartz using extended norm conserving pseudopotentials have been used to study the elastic properties and phonon dispersion relations along various high symmetry directions as a…
The single-polaron band structure of the Holstein model in one and two dimensions is studied using a new form of resummed strong-coupling perturbation theory. Well converged results are obtained for phonon frequencies of the order of the…
The experimental data on the thermal conductivity of ortho-parahydrogen solutions are analyzed on the basis of a relaxation-time model taking account of configurational relaxation of the ortho subsystem. The influence of configurational…
The physical nature and the correct definition of hydrogen bond (H-bond) are considered.\,\,The influence of H-bonds on the thermodynamic, kinetic, and spectroscopic properties of water is analyzed.\,\,The conventional model of H-bonds as…
A strong electron-phonon interaction arises from the modulation of the superexchange interaction by phonons. As is studied in Phys. Rev. B 70, 184514 (2004), Cu-O bond stretching modes can be soft around (pm pi/a, 0) and (0, pm pi/a), with…
The relationship of base pair openings to DNA flexibility is examined. Published experimental data on the temperature dependence of the persistence length by two different groups are well described in terms of an inhomogeneous Kratky-Porot…
The network connectivity in liquid water is revised in terms of electronic signatures of hydrogen bonds (HBs) instead of geometric criteria, in view of recent X-ray absorption studies. The analysis is based on ab initio molecular-dynamics…
The reliability of the approximations commonly adopted in the calculation of static optical (hyper)polarizabilities is tested against exact results obtained for an interesting toy-model. The model accounts for the principal features of…
For strongly interacting bosons in optical lattices the standard description using Bose-Hubbard model becomes questionable. The role of excited bands becomes important. In such a situation we compare results of simulations using multiband…
Chemical bonds are considered in light of correlation of valence electrons that is strengthened when the bond is dissociated. In the framework of the unrestricted Hartree-Fock single-reference version of the configuration interaction…
As a fundamental physical quantity of thermal phonons, temporal coherence participates in a broad range of thermal and phononic processes, while a clear methodology for the measurement of phonon coherence is still lacking. In this Lettter,…
Spectral properties of the two-dimensional Bose-Hubbard model, which emulates ultracold gases of atoms confined in optical lattices, are investigated by means of the variational cluster approach. The phase boundary of the quantum phase…
Band calculations show that a stripe-like anti-ferromagnetic spin wave is enforced by a 'half-breathing' phonon distortion within the CuO plane of HgBa_2CuO_4. This spin-phonon coupling is increased further by shear distortion and by…