Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
90 (1989), S. 6603-6609
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The exact system of equations for the two-particle distribution function of the system of particles with the Coulomb interaction potential is transformed into the set of equations with the first equation describing the purely Coulomb interaction, the second—the short-range interaction, and the third—the mixed interactions. For each of these equations we choose its own approximation of the bridge functional. In the short-range interaction it is the Martynov–Sarkisov approximation, which gives the best results for systems with the Lenard-Johns interaction potential; in the "mixed'' equation it is the hypernetted-chain approximation, which ensures the highest accuracy in systems with the electrostatic potential; the third equation, which does not contain the bridge functional at all, is retained in its original exact form. The system of three approximate equations obtained in this way proves to be more exact than any of the presently known approximations. At the density close to the melt crystallization density and at the corresponding "melting'' temperatures the thermodynamical inconsistency in pressure is calculated to be several percent and the accuracy in determination of the internal energy is still more high (deviations from the Monte Carlo data do not exceed fractions of percent).
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.456328
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