相关论文: Stability and proton exchange in Te(OH)6
We study the stability of the hydrogen molecule interacting with the environment according to the balanced gain and loss energy scheme. We determined the properties of the molecule taking into account all electronic interactions, where the…
Two different ab initio potential energy surfaces are employed to investigate the efficiency of the rotational excitation channels for the polar molecular ion HeH$^+$ interacting with He atoms. We further use them to investigate the quantum…
The nuclear spin--rotation interaction in the hyperfine structure of the hydrogen molecular ion is investigated. The interaction constants are determined and are found to differ in sign and magnitude compared to another theory, but they are…
We investigate a text-book mixed-anion compound SrVO$_2$H using first-principles calculation, to theoretically pin down the factors that stabilize its anion ordering. We find that the $trans$ preference by the characteristic crystal field…
We calculate the atomic structure of hydrogen and helium, atoms and molecules in an intense magnetic field, analytically and numerically with a judiciously chosen basis.
We study the behavior of a quantum particle, trapped in localized potential, when the trapping potential starts suddenly to move with constant velocity. In one dimension we have reproduced the results obtained by Granot and Marchewka, Ref.…
The oxide pyrochlore Bi$_2$Ti$_2$O$_6$O$^\prime$ is known to be associated with large displacements of Bi and O$^\prime$ atoms from their ideal crystallographic positions. Neutron total scattering, analyzed in both reciprocal and real…
Based on static and dynamical density functional theory, a phase-field-crystal model is derived which involves both the translational density and the orientational degree of ordering as well as a local director field. The model exhibits…
Structural transitions and the melting behavior of crystalline poly(ethylene oxide),(CH2-CH2-O)n, (PEO) has been investigated using fully atomistic, constant pressure-constant temperature (NPT) molecular dynamics (MD) simulations. Melting…
We performed density functional studies of electronic properties and mechanisms of hydrogen transport in Rb3H(SeO4)2 crystal which represents technologically promising class M3H(XO4)2 of proton conductors (M=Rb,Cs, NH4; X=S,Se). The…
We analyze in detail the electronic properties of high pressure hydrogen around the liquid-liquid phase transition based on Coupled Electron-Ion Monte Carlo calculations. Computing the off-diagonal single particle density matrix and the…
We consider independent electrons in a periodic crystal in their ground state, and turn on a uniform electric field at some prescribed time. We rigorously define the current per unit volume and study its properties using both linear…
We study the non relativistic motions of a charged particle in the electromagnetic field generated by two parallel electrically neutral vertical wires carrying time depends currents. Under quantitative conditions on the currents we prove…
Collisions between electrically charged particles and neutral atoms are central for understanding the dynamics of neutral gases and plasmas in a variety of physical situaziones of terrestrial and astronomical interest. Specifically,…
Particle sedimentation in the vicinity of a fixed horizontal vortex with time-dependent intensity can be chaotic, provided gravity is sufficient to displace the particle cloud while the vortex is off or weak. This "stretch, sediment and…
The tensor polarization of particles and nuclei is constant in a coordinate system rotating with the same angular velocity as the spin. In the laboratory frame, it rotates with this angular velocity. The general equation defining the…
The propagation of electron beams carrying angular momentum in crystals is studied using a multislice approach for the model system Fe. It is found that the vortex beam is distorted strongly due to elastic scattering. Consequently, the…
Communication between cells is realized by exchange of biochemical substances. Due to internal organization of living systems and variability of external parameters, the exchange is heavily influenced by perturbations of various parameters…
A survey is presented of the dynamic features of non-itinerant off-center defects in crystals, such as rotation-like reorientation of isolated species by either impurity or host ions. The occurrence of off-center displacements in…
We examine the behaviour of hydrogen ions, atoms and molecules in alpha-boron using density functional calculations. Hydrogen behaves as a negative-U centre, with positive H ions preferring to sit off-center on inter-layer bonds and…