The anhamtonic effective pair potentials ~(u)=au~~+~u~/3!+yu~/4! in K& and CsBr have been investigated at room temperature by the EXAFS technique. In the parameter fitting, we have directly carried out the numerical integration of EXAFS function and evaluated the anharmonic effective pair potential. The Griineisen parameters y, were calculated from the obtained values of a and 6 as 1.65 for KBr...

Neat grinding and solvent-drop grinding methods are found to be effective screening tools for indicating the potential for crystalline salt formation involving a given acid-base pair, as demonstrated with two model pharmaceuticals.

A quantum system at equilibrium is represented by a corresponding classical system, chosen to reproduce thermodynamic and structural properties. The motivation is to allow application of classical strong-coupling theories and molecular dynamics simulation to quantum systems at strong coupling. The correspondence is made at the level of the grand-canonical ensembles for the two systems. An effec...

For an A-particle quantum system in a state 9, the movement of any pair of particles is studied. Using the corresponding two-body densities, the effective potential that determines the relative and center of mass movements of the pair of particles is built. Some aspects of the proposed general procedure are applied to different, functions used to describe the ground state of the helium atom. c ...

We study the effect of coherent propagation of two interacting particles in an effective 2-3-d disordered potential. Our numerical data demonstrate that in dimension d > 2, interaction can lead to two–particles delocalization below one–particle delocalization border. We also find that the distance between the two delocalized particles (pair size) grows logarithmically with time. As a result pai...

2.3. Symmetry Aspects 4112 2.4. Computation of the Spectrum 4113 3. Rovibrational Spectrum of Argon−Methane 4113 3.1. The Schrödinger Equation and Its Solution 4114 3.2. The Spectrum and Its Assignment 4117 4. Water Pair Potential and Dimer Spectrum 4118 4.1. Tunneling Processes in the Water Dimer 4119 4.2. Dynamics Calculations 4120 4.3. Pair Potential and Dimer VRT Levels 4121 5. Three-Body I...