直接法中起始套反射的优化选择方法

应用直接法测定晶体结构,通常多半采用记号附加法与多解记号附加法进行。在相角测定中,起始套反射的确定成为测定结构成功与否的关键。目前多半采用收敛图方法确定起始套反射。本文则利用衍射指标的相关关系,提出确定起始套反射的优化选择方法,并用一个已知结构例进行了验证。 关键词：

AN OPTIMAL SELECTION METHOD ON STARTING REFLEXION SET IN DIRECT METHOD

In the direct method of crystal structure determination, one usually applies the symbolic addition method and multiple tangent-formula method. For determination of the phase, the selection of starting reflexion set is a key problem for successful analysis of the crystal structures. The convergence method has been applied for determination of starting reflexion set. This paper presents an optimal selection method on starting reflexion set on the basis of the relations between the diffraction indexes and gives an example of examining a known structure.