Optically-stimulated desorption of 'hot' excimers from pre-irradiated Ar solids

Electronically-induced desorption from solid Ar pre-irradiated by a low-energy electron beam was investigated by activation spectroscopy methods - photon-stimulated exoelectron emission and photon-stimulated luminescence in combination with spectrally-resolved measurements in the VUV range of the spectrum. Desorption of vibrationally excited argon molecules Ar2^*(v) from the surface of pre-irradiated solid Ar was observed for the first time. It was shown that desorption of 'hot' Ar2^*(v) molecules is caused by recombination of self-trapped holes with electrons released from traps by visible range photons. The possibility of optical stimulation of the phenomenon is evidenced.Comment: The complete version of the paper will be published in Fiz. Nizk. Temp. (Low Temp. Phys.

Electron traps in solid Xe

Correlated real-time measurements of thermally stimulated luminescence and exoelectron emission from solid Xe pre-irradiated with an electron beam were performed. The study enabled us to distinguish between surface and bulk traps in solid Xe and to identify a peak related to electronically induced defects. The activation energy corresponding to annihilation of these defects was estimated by the following methods: the method of different heating rates, the initial-rise method, and the curve cleaning technique with fitting of the thermally stimulated luminescence glow curve

Molecular structures and vibrations of neutral and anionic CuOx (x = 1-3,6) clusters

We report equilibrium geometric structures of CuO2, CuO3, CuO6, and CuO clusters obtained by an all-electron linear combination of atomic orbitals scheme within the density-functional theory with generalized gradient approximation to describe the exchange-correlation effects. The vibrational stability of all clusters is examined on the basis of the vibrational frequencies. A structure with Cs symmetry is found to be the lowest-energy structure for CuO2, while a -shaped structure with C2v symmetry is the most stable structure for CuO3. For the larger CuO6 and CuO clusters, several competitive structures exist with structures containing ozonide units being higher in energy than those with O2 units. The infrared and Raman spectra are calculated for the stable optimal geometries. ~Comment: Uses Revtex4, (Better quality figures can be obtained from authors

Relativistic separable dual-space Gaussian Pseudopotentials from H to Rn

We generalize the concept of separable dual-space Gaussian pseudopotentials to the relativistic case. This allows us to construct this type of pseudopotential for the whole periodic table and we present a complete table of pseudopotential parameters for all the elements from H to Rn. The relativistic version of this pseudopotential retains all the advantages of its nonrelativistic version. It is separable by construction, it is optimal for integration on a real space grid, it is highly accurate and due to its analytic form it can be specified by a very small number of parameters. The accuracy of the pseudopotential is illustrated by an extensive series of molecular calculations

Simulation of thermal conductivity and heat transport in solids

Using molecular dynamics (MD) with classical interaction potentials we present calculations of thermal conductivity and heat transport in crystals and glasses. Inducing shock waves and heat pulses into the systems we study the spreading of energy and temperature over the configurations. Phonon decay is investigated by exciting single modes in the structures and monitoring the time evolution of the amplitude using MD in a microcanonical ensemble. As examples, crystalline and amorphous modifications of Selenium and $\rm{SiO_2}$ are considered.Comment: Revtex, 8 pages, 11 postscript figures, accepted for publication in PR

Correct quantum chemistry in a minimal basis from effective Hamiltonians

We describe how to create ab-initio effective Hamiltonians that qualitatively describe correct chemistry even when used with a minimal basis. The Hamiltonians are obtained by folding correlation down from a large parent basis into a small, or minimal, target basis, using the machinery of canonical transformations. We demonstrate the quality of these effective Hamiltonians to correctly capture a wide range of excited states in water, nitrogen, and ethylene, and to describe ground and excited state bond-breaking in nitrogen and the chromium dimer, all in small or minimal basis sets