RELATIVE ENTROPY MINIMIZATION AND THE DETERMINATION OF PAIR INTERACTIONS

被引：6

作者：

CILLOCO, F

机构：

[1] CNR-Istituto di Struttura della Materia, 00044 Frascati, Via E. Fermi

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1993年 / 296卷 / 03期

关键词：

D O I：

10.1016/0022-2860(93)80140-Q

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Obtaining the pair interaction from the inversion of scattering data for a general disordered system is an important and in general open problem. A method is proposed based on the minimization of a statistical function which compares the relative amounts of structural information from an experimental and a simulated system. On that basis asymptotic convergences both for the pair distribution function and for the energy probability distribution are obtained. Finally the Born-Green-Yvon hierarchic relation is satisfied for the g3(r1, r2, r3), thus opening up a direct method for the extraction of the pair potential for a large class of systems.

引用

页码：253 / 258

页数：6

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