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The torsional potential about the central C-C bond in n-butane was investigated as a test case to probe the capability of d. functional methods for the description of weak interaction potentials. Calcns. were performed within the local d. approxn. as well ...
The effects of thermal trapped particles on the internal kink mode are studied using drift kinetic theory. For equal electron and ion temperatures, the trapped particles increase the marginal poloidal beta at q=1 substantially. For unequal temperatures, dr ...
The gibbsian model for surfaces is reformulated in order to account for stress and strain within quasi-ideal crystals and on their surface. Tensor calculus, extensively used, leads to an invariant formalism. The symbols appearing therein are given a physic ...
The results are given of an extensive structural study of Na13, Mg13, Al13, and Si13 carried out with the Car-Parrinello method. Several and mostly unforeseen noncryst. structures are discovered to characterize the low portion of the potential energy surfa ...
Having briefly recalled both approaches for simulating 2-D grain growth published by the other groups, we outline a third one. It consists of unit topological changes occurrins at the microscopic level. Preliminary results are presented. Is is argued that ...
Valence- and conduction-band offsets can be induced at GaAs(100) polar homojunctions by means of ultrathin Si intralayers. The microscopic interface dipole responsible for the creation of such offsets can be varied by changing the Si intralayer thickness; ...
The term values of the ground and excited Rydberg states of alkali metal atoms trapped in rare gas matrixes were derived from an empirical model potential. The anal. potential smoothly connects the Coulomb potential near the core with the shielded Coulomb ...
The reaction I2M + hn -> I2(B,v',j') + M (M = rare gas atom) was studied exptl. for excitation above the dissocn. limit of the I2M B state. A surprisingly large amt. of the available energy is found as relative translational energy of the I2 and M products ...
The microscopic description of the interface of colloidal particles in solution is essential to understand and predict the stability of these systems, as well as their chemical and electrochemical reactivity. However, this description often relies on the u ...
The effect of an elastic deformation on optical properties of an aeolotropic medium (piezo-optic effect) is explicitly established from an energy function. Then is deduced the number of distinct coefficients ruling this effect in the special case of quartz ...
