Relativistic analytical wave functions and scattering factors for neutral atoms beyond Kr and for all chemically important ions up to I-.
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(straight theta)/lambda ranges 0.0-2.0, 2.0-4.0 and 4.0-6.0 A(-1)] with six Gaussian functions, using the same method applied previously by Su & Coppens [Acta Cryst. (1997), A53, 749-762].
Macchi
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Dipartimento di Chimica Strutturale e Stereochimica Inorganica, Università degli Studi di Milano, via Venezian 21, 20133 Milano, Italy. piero@csmtbo.mi.cnr.it
Coppens
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