直接法中起始套反射的优化选择方法(Ⅱ)

文通过三个未知结构的测定例子,分别在记号附加法与多解法中采用了起始套反射的优化选择方法。结果表明:优化选择方法为记号附加法提供了一种选择起始套的方法,由此可以获得记号间的明确关系,从而保证结构测定的顺利进行,在多解法中,采用优化选择方法,可以克服由于使用MULTAN程序求解结构的失败例,并且由于正确解的品质因素增加,这就提高了以品质因素值判断结构解正确性的效力。

OPTIMAL SELECTION ON STARTING REFLECTIONS IN DIRECT METHODS (II)

During the determination of three unknown structures, the method of optimal selection on the distribution of index among the starting reflections was incorporated with the symbolic addition and the MULTAN procedures respectively. It is proved that the optimal selection method provides a better starting set which in the case of MULTAN leads to increase of the figure of merit corresponding to the correct solution. An example is given that structure which had failed to be solved by MULTAN 78 can be solved successfully by incorporating with the optimal selection method.