| 大起始套位相的幻数表示法和MAGEX87计算程序 |
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| 引用本文： | 张绍辉,罗保生,陈树康,姚精文. 大起始套位相的幻数表示法和MAGEX87计算程序[J]. 物理化学学报, 1989, 5(5): 536-540. DOI: 10.3866/PKU.WHXB19890506 |
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| 作者姓名： | 张绍辉 罗保生 陈树康 姚精文 |
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| 作者单位： | Department of Chemistry; Wuhan University; Wuhan; China |
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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。
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| 关 键 词： | 晶体结构分析 MAGEX87 计算程序 |
| 收稿时间： | 1988-02-10 |
| 修稿时间： | 1988-07-28 |
MAGIC-INTEGER REPRESENTATION OF A LARGE SET OF PHASES AND THE MAGEX 87 PROCEDURE |
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| Zhang Shaohui,Luo Baosheng,Chen Shukang,Yao Jingwen. MAGIC-INTEGER REPRESENTATION OF A LARGE SET OF PHASES AND THE MAGEX 87 PROCEDURE[J]. Acta Physico-Chimica Sinica, 1989, 5(5): 536-540. DOI: 10.3866/PKU.WHXB19890506 |
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| Authors: | Zhang Shaohui Luo Baosheng Chen Shukang Yao Jingwen |
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| Affiliation: | Department of Chemistry; Wuhan University; Wuhan; China |
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| 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. |
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