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Aspects of an Unitary Classical Molecular Theory of the Crystalline and the Fluid State at Thermal Equilibrium
Author(s) -
Klupsch Th.
Publication year - 1982
Publication title -
annalen der physik
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.009
H-Index - 68
eISSN - 1521-3889
pISSN - 0003-3804
DOI - 10.1002/andp.19824940305
Subject(s) - partition function (quantum field theory) , unitary state , physics , thermodynamic limit , limit (mathematics) , radial distribution function , distribution function , quantum mechanics , molecular dynamics , mathematics , mathematical analysis , political science , law
It is shown that, in spite of the existence of localized particles in crystals, an unitary partition function and grand partition function, resp., exists for the fluid and the crystalline state if an auxiliary external potential is introduced and, following B OGOLYUBOV'S idea, its zero limit is taken after carrying out the thermodynamic limit. Therefore, an unitary description of both the states (including the phase boundary between them) based on molecular distribution functions is possible. A new class of exact correlation functions characterizing localized particles is considered. The excess part of the free energy functional which results from a functional integration of the direct correlation function shows finite self‐interaction contributions of localized particles which must be removed by an additional renormalization procedure.