Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
87 (1987), S. 5403-5414
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Formal solutions to the exact BGY equations of the single occupancy model of classical anharmonic solids have been developed and approximate solutions have also been constructed on the basis of the "consistent'' closure relation. The partition function of the system is determined by the normalization condition of the singlet function ρ1 and the total distribution function ρN through the use of the linked hierarchical relationship between distribution functions. It is explicitly proved that the free energy expression, the virial pressure, and the energy equation are all consistent at all orders of truncation approximation. A new method to calculate solid-phase entropy in Monte Carlo experiments is also proposed based on the free energy we developed and applied to inverse 12th-power systems to give a numerical example.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.453659
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