【摘要】 应用直接法程序系统MULTAN-78或者MULTAN-80解晶体结构,通常是在直接法找到部分原子位置后,用加权Fourier综合逼近,获得余下的原子位置。本文通过两个实例证明,当大部份原子已知时,尤其是结构含有重原子时,用不加权Fourier逼近比使用加权Fourier逼近更为有效。作者修改了MULTAN-80程序,使之增加了不加权Fourier综合的功能。更多还原

【Abstract】 When MULTAN-78 or MULTAN-80 is empoyed to solve a crystal structure, usually only partial structure can be found at first. The remaining atoms are then located by the weighted Fourier synthesis. In this paper, however, two examples are given to show that, when most of the atomic positions are already known, especially when the known part contains heavy atoms, the unweighted Fourier synthesis can give better results than that from the weighted Fourier synthesis.MULTAN-80 has been modified to calculate also the unweighted Fourier synthesis.更多还原