This allowed Wertheim to develop the theory in such a way that accurate and simple approximation methods could be applied such as thermodynamic perturbation theory (TPT). When treated at first order in perturbation (TPT1), Wertheim's theory gives a simple and general equation of state which ...
This leads to the non-uniqueness for the definition of thermodynamic quanti- ties such as mass, angular momentum, and charge. Following the viewpoint of Hennigar et al., we constructed the first law of black hole thermodynamics for the Kerr–Newman Taub– NUT black hole. Different from other...
An extension of Wertheim's first-order thermodynamic perturbation theory is proposed to describe the global phase behavior of linear rigid tangent hard sph... FJ Blas,E Sanz,C Vega,... - 《Journal of Chemical Physics》 被引量: 17发表: 2003年 Super-linear scaling of offsprings at criticality...
The results of our nb initio calculations indicate unambiguously that H-2-PPH2 is thermodynamically more stable than HPPH3, while the AM1 and PM3 semiempirical methods predict the reverse order of thermodynamic stability. Further, theoretical calculations predict that the H2PPH2 molecule can exist ...
Although the theory of lattice dynamics was established six decades ago, its accurate implementation for polar solids using the direct (or supercell, small displacement, frozen phonon) approach within the framework of density-function-theory-based first-
1) first-order mean spherical approximation 一阶平均球近似 例句>> 2) Mean spherical approximation 平均球近似 1. A molecular thermodynamic model for the calculation of ionic mean activity coefficients in electrolyte aqueous solution is developed by treating the ion - ion electrostatic interactions with...
Although the theory of lattice dynamics was established six decades ago, its accurate implementation for polar solids using the direct (or supercell, small displacement, frozen phonon) approach within the framework of density-function-theory-based first-
Size-extensive generalizations of the vibrational self-consistent field (VSCF), vibrational Mller–Plesset perturbation (VMP), and vibrational coupled-cluster (VCC) methods are made to anharmonic lattice vibrations of extended periodic systems on the basis of a quartic force field (QFF) in delocaliz...
(5)) needs to be replaced with a smooth distribution having a broadeningηof the order of the average energy-level spacing8,9,20ℏΔωavg; otherwise, no couplings would take place in any system represented by a finite-size periodic supercell. Within such a numerical schemeηis just a ...
In recent years the intermetallic ternary RE2MgGe2 (RE = rare earth) compounds attract interest in a variety of technological areas. We therefore investigate in the present work the structural, electronic, magnetic, and thermodynamic properties of