Phonon spectra and thermodynamic properties of rare gas solids based on empirical and semi-empirical (ab initio) two-body potentials : a comparative study /

We study the phonon dispersion, cohesive and thermal properties of raxe gas solids Ne, Ar, Kr, and Xe, using a variety of potentials obtained from different approaches; such as, fitting to crystal properties, purely ab initio calculations for molecules and dimers or ab initio calculations for solid crystalline phase, a combination of ab initio calculations and fitting to either gas phase data or sohd state properties. We explore whether potentials derived with a certain approaxih have any obvious benefit over the others in reproducing the solid state properties. In particular, we study phonon dispersion, isothermal ajid adiabatic bulk moduli, thermal expansion, and elastic (shear) constants as a function of temperatiue. Anharmonic effects on thermal expansion, specific heat, and bulk moduli have been studied using A^ perturbation theory in the high temperature limit using the neaxest-neighbor central force (nncf) model as developed by Shukla and MacDonald [4]. In our study, we find that potentials based on fitting to the crystal properties have some advantage, particularly for Kr and Xe, in terms of reproducing the thermodynamic properties over an extended range of temperatiures, but agreement with the phonon frequencies with the measured values is not guaranteed. For the lighter element Ne, the LJ potential which is based on fitting to the gas phase data produces best results for the thermodynamic properties; however, the Eggenberger potential for Ne, where the potential is based on combining ab initio quantum chemical calculations and molecular dynamics simulations, produces results that have better agreement with the measured dispersion, and elastic (shear) values. For At, the Morse-type potential, which is based on M0ller-Plesset perturbation theory to fourth order (MP4) ab initio calculations, yields the best results for the thermodynamic properties, elastic (shear) constants, and the phonon dispersion curves.

An empirical study of in-school and out-of-school day care

The purpose of this study was to determine if there were differences between in-school and out-of-school day care centres. Five centres housed in public schools and five housed in other locations were selected for the research. Aquality assessment was administered in each centre which examined the following components - physical environment, adult social structure and socia-emotional environment, children's socia-emotional environment, cognitive stimulation program and toys and equipment. Quantitative analysis using simple t-tests showed a significant difference between in-school and out-of-school day cares for the physical environment variable. Differences approached significance for the children's socia-emotional environment variable as well as overall quality. Qualitative analysis using a triangulated methodology revealed noticeable differences for every variable. The researcher concluded that both the quality of the physical environment and the capabilities of the administrators strongly influence the quality of the day care environment. This study also included an assessment of children's attitude toward learning. No significant difference was found between in-school and out-of-school centres.