Bose-Einstein condensation of dilute trapped atomic gases @1,2# essentially depends on the interparticle interactions. In most experiments so far the dominated interactions have been short-range van der Waals forces which are characterized by the s-wave scattering length a. Spatially homogeneous condensates with positive scattering length ~repulsive interaction! are stable while condensates wit...

We propose here an evaluation of chemically intuitive distributed electrostatic moments using the topological analysis of the electron localization function (ELF). As this partition of the total charge density provides an accurate representation of the molecular dipole, the distributed electrostatic moments based on the ELF partition (DEMEP) allows computing of local moments located at non atom...

density functional theory (dft) based calculations have been performed to examine the relaxations of tautomers of 4–hydroxy–6–methylpyridin–2(1h)–one (mpo), as a representative of pyridinone derivatives, at the fullerene (c60) surfaces. optimized molecular properties including energies, dipole moments and atomic scale quadrupole coupling constants (cq) have been evaluated to investigate the str...

Soil particle interactions are strongly influenced by the concentration, valence and ion species and the pH of the bulk solution, which will also affect aggregate stability and particle transport. In this study, we investigated clay aggregate stability in the presence of different alkali ions (Li+, Na+, K+, and Cs+) at concentrations from10-5 to 10-1 mol L-1. Strong specific ion effects on clay...

in the present work, dft calculations are employed to obtain the optimized structures of 4-acyl pyrazolone tautomers (19 tautomers) using b3lyp/6-311++g** calculations. inaddition, molecular parameters, ir frequencies and relative energies are extracted for alltautomers. the existence of aromatic ring, keto tautomer (versus enol tautomer), n-h bond(versus c-h bond) and c=n double bond (versus n...