物理化学学报 >> 1989, Vol. 5 >> Issue (05): 536-540.doi: 10.3866/PKU.WHXB19890506

研究论文 上一篇    下一篇

大起始套位相的幻数表示法和MAGEX87计算程序

张绍辉; 罗保生; 陈树康; 姚精文   

  1. 武汉大学化学系
  • 收稿日期:1988-02-10 修回日期:1988-07-28 发布日期:1989-10-15
  • 通讯作者: 张绍辉

MAGIC-INTEGER REPRESENTATION OF A LARGE SET OF PHASES AND THE MAGEX 87 PROCEDURE

Zhang Shaohui*; Luo Baosheng**; Chen Shukang; Yao Jingwen   

  1. Department of Chemistry; Wuhan University; Wuhan; China
  • Received:1988-02-10 Revised:1988-07-28 Published:1989-10-15
  • Contact: Zhang Shaohui

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摘要： 本文报导了对大起始套位相幻数表示法的一些改进和晶体结构分析MAGEX计算程序的新版本, 采用了一种新的步骤来选择起始套衍射。对若干个晶体结构进行试算的结果表明, MAGEX87大起始套位相幻数表示法比MULTAN 82需要较少的计算时间, 而且效果比随机起始位相法好。

Abstract: The direct methods procedure MAGEX80 has been incorporated in MULTAN87 and proved to be useful programme for solving crystal structures. Here will be described some improvement and a new version of the procedure. An algorithm is used to select starting set reflexions which differs from the convergence method. By comparision with MULTAN82, the MAGEX87 takes less computing time and seems more efficient than the random starting-phase method.