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中国物理学会期刊

差值结构的改进解法

CSTR: 32037.14.aps.30.1539

AN IMPROVED PROCEDURE OF SOLVING DIFFERENCE STRUCTURES

CSTR: 32037.14.aps.30.1539
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  • 差值结构是为了便于用直接法求解含重原子晶体结构而引进的一种经过数学加工的结构。通过求解差植结构,可以获得轻原子在晶体中的布置情况。目前求解差值结构的各种方法均未充分利用重原子给出的相位信息。本文针对这一问题提出了一个求解差值结构的改进方法。

     

    Difference structures are structures subjected to certain mathematical processing, they are introduced for the convenience of solving heavy-atom-containing structures by direct methods. Information about the arrangement of light atoms can be obtained by solving the corresponding difference structure. However the existing methods of solving difference structures have not yet made full use of the angular parts of the heavy-atom contribution. In this paper an improved method is given in this respect.

     

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