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化学学报
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化学学报 ›› 1991, Vol. 49 ›› Issue (5): 417-423.    下一篇

研究论文

应用双相角结构不变量概率值分辨相角双银问题

郭东耀;张钢;刘惠珍   

  1. 吉林大学理论化学研究所;北京工业大学计算机系
  • 发布日期:1991-05-15

Application of the probabilistic estimates of two-phase structure invariants to the solution of phase ambiguity

GUO DONGYAO;ZHANG GANG;LIU HUIZHEN   

  • Published:1991-05-15

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分析了Harker作图法中在几何上不可分辨的双解的对称性, 将衍射的物理性质(双相角结构不变量的概率性质)附加到对称的双解上时, 发现它具有可能分辨的彩色对称性。因此, 把Hauptman 1982年的概率式同Harker作图法相结合, 得到了蛋白细胞色素C550的大约1000个相角的估计值, 并对误差来源及其影响做了计算。

关键词: 晶体结构, 几何, 概率, 作图法, 分辨, 相角测定方法, 变量

The geometric symmetry of the unsolvable ambiguity in Harker construction was analyzed. The sym. 2 solns. may possess solvable property as colored symmetry if the diffractional phys. factors are attached to them. Combining the probability formula obtained by Hauptman in 1982 with Harker construction, the ests. of about 1000 phases for the Pt derivative of cytochrome C550 were obtained, and the source of errors was investigated by a series of computions.

Key words: CRYSTAL STRUCTURE, GEOMETRY, PROBABILITY, PLOTTING METHOD, DISCRIMINATION, PHASE DETERMINATION TECHNIQUES, VARIABLE

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