Physics:Sayre equation
In crystallography, the Sayre equation, named after David Sayre who introduced it in 1952, is a mathematical relationship that allows one to calculate probable values for the phases of some diffracted beams. It is used when employing direct methods to solve a structure. Its formulation is the following:
[math]\displaystyle{ F_{hkl} = \sum_{h'k'l'} F_{h'k'l'}F_{h-h',k-k',l-l'} }[/math]
which states how the structure factor for a beam can be calculated as the sum of the products of pairs of structure factors whose indices sum to the desired values of [math]\displaystyle{ h,k,l }[/math].[1][2] Since weak diffracted beams will contribute a little to the sum, this method can be a powerful way of finding the phase of related beams, if some of the initial phases are already known by other methods.
In particular, for three such related beams in a centrosymmetric structure, the phases can only be 0 or [math]\displaystyle{ \pi }[/math] and the Sayre equation reduces to the triplet relationship:
[math]\displaystyle{ S_{h} \approx S_{h'} S_{h-h'} }[/math]
where the [math]\displaystyle{ S }[/math] indicates the sign of the structure factor (positive if the phase is 0 and negative if it is [math]\displaystyle{ \pi }[/math]) and the [math]\displaystyle{ \approx }[/math] sign indicates that there is a certain degree of probability that the relationship is true, which becomes higher the stronger the beams are.
References
- ↑ Sayre, D. (1952). "The squaring method: A new method for phase determination". Acta Crystallographica 5: 60–65. doi:10.1107/S0365110X52000137.
- ↑ Werner, Massa (2004). Crystal Structure Determination. Springer. p. 102. doi:10.1007/978-3-662-06431-3. ISBN 3540206442.
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