Six-dimensional quantum dynamical calculations of the scattering of H2 from a Pd (100) surface using a potential energy surface derived from density-functional theory calculations are presented. Due to the corrugation and anisotropy of the PES strong off-specular and rotationally inelastic diffraction is found. The dependence of the diffraction intensitities on the incident kinetic energy is cl...

An empirical potential energy surface has been developed for the Ne·OH/D complexes from the experimentally observed vibrational and rotational energy levels with ab initio calculations being used for initial esti-

Layered three-dimensional (3D) topological semimetals have attracted intensively attention due to the exotic phenomena and abundantly tunable properties. Here we report experimental evidence for 3D semimetal phase in layered material TaNiTe5 single crystals through quantum oscillations. Strong oscillations been observed with diamagnetism background TaNiTe5. By analyzing de Haas-van Alphen oscil...

The localization of electrons in the field isolated nonmagnetic impurity atoms on surface a nanotube magnetic is considered. A model Gaussian separable potential capable localizing an electron at any intensity used. positions local level are found regime strong and weak localizations. resonances found, their widths estimated. They experience Aharonov-Bohm oscillations when flux tube changes. It...

the potential energy hyper surfaces (fes) of the unimolecular rearrangements of a) nitromethane itei totrans acknitromethane b) nitrometharie (/) to methyl nitrite (3) and c) naromethane decomposition tomethyl and nitrogen dioxide were searched using the ab !nth° mp2 method. split valence 6-310(d.p) basisset was used for geometry optimizations, frequency and 1rc computations along each reaction...

The influence of the oscillations of the chemical potential on the de Haas-van Alphen effect in quasi-two-dimensional compounds Abstract The de Haas-van Alphen effect in quasi-two-dimensional metals is studied at arbitrary parameters. The oscillations of the chemical potential may substantially change the temperature dependence of harmonic amplitudes that is usually used to determine the effect...

A moving finite element-based inverse method for determining the temperature on a moving surface is developed. The moving mesh is generated employing the transfinite mapping technique. The proposed algorithms are used in the estimation of surface temperature on a moving boundary with high velocity in the burning process of a homogenous low thermal diffusivity solid fuel. The measurements obtain...