relative to the thermal energy kBTm It is shown here that W is accurately approximated by the liquid Madelung energy and hence that WkBTm relates to the charge-charge direct correlation function cQQ(r) at r = 0 The existence of a "Madelung constant" for the liquid at Tm is thereby demon...
each CASSCF + SOC relative energy. |α〉corresponds to the a1g function while to strong anisotropy of the computed g factors, consistent with experimental observations20,27. Calculating the magnetic interactions between two adjacent 1/2-pseudospins, we find that the nearest-neighbor ...
Errata: Madelung Constants of Simple Crystals Expressed in Terms of Born's Basic Potentials of 15 Figures Scitation is the online home of leading journals and conference proceedings from AIP Publishing and AIP Member Societies Sakamoto,Yosio - 《Journal of Chemical Physics》 被引量: 0发表: 1958年...
Madelung energyThe Gibbs-Bogoliubov variational method has been considered to study the Helmholtz free energy of liquid alkali metals (Na, K, Rb and Cs) as a function of temperature, using Heine Abarenkov type model potential with Hubbard-Sham exchange and correlation function. The computed ...
The model is based on a classical treatment of the solute鈥搒olvent interactions in terms of a polarizable continuum model (PCM), and of the lithium crystal interactions by electrostatic (Madelung) energy calculations including short-range closed shell repulsion. In addition, the coupling of Li+ ...
In a recent publication, the authors report energy differences between various forms of an ionic liquid adsorbed on gold. The findings were in part achieved using a correlation with the Madelung constants for the structures. Their calculated Madelung constants for possible one, two, and three ...
In: O. Madelung (Ed.), Vol. IV=6. Berlin: Springer.WOHLFARTH C,MADELUNG O.Static Dielectric Constants of Pure Liquids and Binary Liquid Mixtures.. 1991Wohlfarth, Ch. Static Dielectric Constants of Pure Liquids and Binary Liquid Mixtures, Springer-Verlag: Berlin; 1991....