The use of a high-speed digital computer for the direct determination of crystal structures. I

Abstract

A method is described whereby an electronic computer, the EDSAC, may be used to select a set, or sets, of signs for the coefficients F (h) of a Fourier series, such that the Fourier series, satisfies a certain condition. This condition is expressed as X ≡ Ʃ h Ʃ h ' P (h,h') S (h) S (h') S (h+h')≽ X 0 , where S (h) denotes the sign of F (h) and P (h, h') is a weighting factor related to the probability that S (h) S (h') = S (h+h'). In certain circumstances the determination of a crystal structure which is beyond the range of other direct methods is possible by this procedure.