Acta Crystallographica Section A

Foundations of Crystallography

Volume 57, Part 6 (November 2001)

Acta Cryst. (2001). A57, 656-662    [doi:10.1107/S0108767301010182]

Relativistic analytical wave functions and scattering factors for neutral atoms beyond Kr and for all chemically important ions up to I^-

P. Macchi and P. Coppens

Abstract: Relativistic wave functions for elements with Z  =  37-54 [Su & Coppens (1998). Acta Cryst. A54, 646-652] have been fitted with a linear combination of Slater-type functions as defined by Bunge, Barrientos & Bunge [At. Data Nucl. Data Tables (1993), 53, 113-162], for use in charge-density analysis and other applications. In addition, numerical relativistic wave functions have been calculated for all chemically relevant ions up to Z  =  54, and corresponding analytical expressions have been derived. X-ray scattering factors calculated from the numerical wave functions are parameterized [in the sin() ranges 0.0-2.0, 2.0-4.0 and 4.0-6.0 Å^-1] with six Gaussian functions, using the same method applied previously by Su & Coppens [Acta Cryst. (1997), A53, 749-762].

Online 26 October 2001

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