物理化学学报 >> 1989, Vol. 5 >> Issue (01): 76-80.doi: 10.3866/PKU.WHXB19890116

研究论文 上一篇    下一篇

测定晶体结构的系统试差法

侯永庚;陈稚芳;傅亨   

  1. 中国科学院化学研究所
  • 收稿日期:1987-05-11 修回日期:1988-04-16 发布日期:1989-02-15
  • 通讯作者: 侯永庚

Sestem Trial and Error Method for Crystal Structure Determination

Hou Yong-Geng;Chen Zhi-Fang;Fu Heng   

  1. Institute of Chemistry, Academia Sinica
  • Received:1987-05-11 Revised:1988-04-16 Published:1989-02-15
  • Contact: Hou Yong-Geng

摘要: 本文提出了一种测定晶体结构位相的系统试差法。它是根据未知反射和已知反射间的相互关系, 按照概率上可测的条件, 把它们划分为可测系统, 并在Sayre公式的基础上建立可测系统的位相超解方程, 再以试差法求解, 从整体上求得未知反射的位相。该方法的特点是可以控制误差和单解。它不仅适用于一般中小分子结构的测定, 也可能为难解结构和大分子结构测定开辟一条新的途径。

Abstract: The system trial and error method (STEM) for crystal structure determination is a systematical method. It is different from other current direct methods that derive reflection phases individually from several known reflections. According to size of the molecular, intensity and extensity of relations between reflections, STEM derides reflections into many small solvable systems, so that of each reflection satisfy the probability requirement for phase determination in each of these systems. And on basis of Sayre equation, set up system's over-determined equation. Then, by means of trial and error method, find out the optimization to satisfy the system equation, thus the system's reflection phases be solved all at the same time.
A routine for crystal structure....