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 Slatertype 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(θ)/lambda; 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.
Relativistic analytical wave functions and scattering factors for neutral atoms beyond Kr and for all chemically important ions up to I-
Macchi, Piero;
2001-01-01
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 Slatertype 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(θ)/lambda; 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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
