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Citation: Hou Yong-Geng, Ma Zhi-Mei, Fu Heng. Studies of Trial and Error Methof for Crystal Structural Determinations(II)——Modifications of the Super-Solution Phase Eqation[J]. Acta Physico-Chimica Sinica, ;1991, 7(04): 449-455. doi: 10.3866/PKU.WHXB19910414 shu

Studies of Trial and Error Methof for Crystal Structural Determinations(II)——Modifications of the Super-Solution Phase Eqation

1.
Institute of Chemistry, Academia Sinica, Beijing 100080

Received Date: 18 January 1990
Available Online: 15 August 1991

In this paper, it is demonstrated that |E(k)E(h-k)| is a structure invari ant. On the basis of this knowledge, three models, which can be used to estimate the value of |E(k)E(h-k)| from normalized structure amplitudes |E|, are proposed. In particular, |E(k)E(h-k)|_(QE), which is deduced from the second neighborhood principle of quartet structure invariants, is an ideal estimation of |E(k)E(h-k)| with known phase lacks. It is expected that |E(k)E(h-k)|_(QE) will improve the function of super-solution phase equation in systematical trial and error method and increase the accuracy of the phase values to be determined.
- Phase equation; Structure invariant; Direct method
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