Display options
Cite
Macchi P, Coppens P. Relativistic analytical wave functions and scattering factors for neutral atoms beyond Kr and for all chemically important ions up to I-. Acta Crystallogr A. 2001;57:656-62doi: 10.1107/s0108767301010182.
Macchi, P., & Coppens, P. (2001). Relativistic analytical wave functions and scattering factors for neutral atoms beyond Kr and for all chemically important ions up to I-. Acta crystallographica. Section A, Foundations of crystallography, 57656-62. https://doi.org/10.1107/s0108767301010182
Macchi, P, and Coppens, P. "Relativistic analytical wave functions and scattering factors for neutral atoms beyond Kr and for all chemically important ions up to I-." Acta crystallographica. Section A, Foundations of crystallography vol. 57 (2001): 656-62. doi: https://doi.org/10.1107/s0108767301010182
Macchi P, Coppens P. Relativistic analytical wave functions and scattering factors for neutral atoms beyond Kr and for all chemically important ions up to I-. Acta Crystallogr A. 2001 Nov;57:656-62. doi: 10.1107/s0108767301010182. Epub 2001 Oct 26. PMID: 11679695.
Copy Download .nbib Format: NLM
Share it on

Acta Crystallogr A. 2001 Nov;57:656-62. doi: 10.1107/s0108767301010182. Epub 2001 Oct 26.

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

Acta crystallographica. Section A, Foundations of crystallography

P Macchi, P Coppens

Affiliations

  1. Dipartimento di Chimica Strutturale e Stereochimica Inorganica, Università degli Studi di Milano, via Venezian 21, 20133 Milano, Italy. [email protected]

PMID: 11679695 DOI: 10.1107/s0108767301010182

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(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].

Publication Types