中华医学超声杂志

应用化学 ›› 1990, Vol. 0 ›› Issue (4): 6-16.

• 研究论文 • 上一篇    下一篇

结构相角二阶代数式的应用——Ⅰ.关于O,π型相角的估算

刘永盛, 苏礼坤, 胡宁海, 金钟声   

  1. 中国科学院长春应用化学研究所 长春 130022
  • 收稿日期:1989-08-14 修回日期:1989-12-27 出版日期:1990-08-10 发布日期:1990-08-10

THE APPLICATION OF THE SECOND RANK ALGEBRAIC FORMULAS OF STRUCTURE FACTOR PHASES Ⅰ.ON THE ESTIMATE OF O,π TYPE OF PHASES

Liu Yongsheng, Su Likun, Hu Ninghai, Jin Zhongsheng   

  1. Changchun Institute of Applied Chemistry, Academia Sinica, Changchun 130022
  • Received:1989-08-14 Revised:1989-12-27 Published:1990-08-10 Online:1990-08-10

PDF

378

被引次数

4

摘要： 采用结构相角二阶代数式估算了六个不同类型的已知晶体结构的结构半不变量相角,并相应地计算了这些结构的概率式∑4、∑1及其一阶代数式。结果表明,代数法也可给出与概率法同样满意的结果,但运算速度明显加快。二阶、一阶式比较的结果是超出预料的,六个结构一致表明,两者的应用效果几乎是相同的,但一阶式将使用少得多的计算机时。

关键词: 晶体结构测定, 二阶代数式, 结构半不变量, 结构因子相角

Abstract: Using the second rank algebraic formulas, the structure seminvariants of six differenttypes of known crystal structure have been estimated. These phases have also been esti-mated with other approaches:the Σ1, Σ4 relationships of probabilistic method and the firstrank algebraic formulas. The results show that compared with the probabilistic method, thealgebraic method not only gives results as satisfactory as the probabilistic method does,but also increases the computing rate significantly. From the comparison between the secondand first rank formula, we get a quite unexpected case-the resultss of all the six structureshow unanimously that the first rank formula almost has the same application value as thesecond one. The first rank formula has a great advantage over the second one in reducingthe computing time.

Key words: crystal structure determination, second rank algebraic formula, structure seminvariant, structure factor phase

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