II. A computer program for calculation of parameters necessary for the computation of reliable pair distribution functions of non-crystalline materials from limited diffraction data
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资源简介：
Title of program: FYPAR
Catalogue Id: ACYS_v1_0
Nature of problem
The pair distribution function of non-crystalline materials may be obtained by a Fourier transformation of the structure factor as calculated inpart I of this series. The structure factor is often limited in the sense that it shows significant oscillations at the maximal wave vector transfer obtainable. The Fourier transformation of such functions, therefore introduces truncation errors in the transformed function. With this program a parametrization of the small distance part of the pair distri ...
Versions of this program held in the CPC repository in Mendeley Data
ACYS_v1_0; FYPAR; 10.1016/0010-4655(78)90070-X
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)
程序名称：FYPAR
目录编号：ACYS_v1_0
问题本质
非晶态材料的对分布函数（pair distribution function）可通过对本系列第一篇中计算得到的结构因子进行傅里叶变换获得。但结构因子通常存在局限：在可获取的最大波矢转移处会呈现显著振荡，因此对这类函数执行傅里叶变换会在变换结果中引入截断误差。本程序可实现对分布函数小尺度部分的参数化……
存放在Mendeley数据集中CPC库的该程序版本：ACYS_v1_0; FYPAR; 10.1016/0010-4655(78)90070-X
本程序源自贝尔法斯特女王大学馆藏的CPC程序库（1969-2019年）
创建时间：
2019-12-18
