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International
Tables for Crystallography Volume B Reciprocal space Edited by U. Shmueli © International Union of Crystallography 2006 |
International Tables for Crystallography (2006). Vol. B. ch. 1.2, p. 18
Section 1.2.8.2. Two-centre orbital products
aDepartment of Chemistry, Natural Sciences & Mathematics Complex, State University of New York at Buffalo, Buffalo, New York 14260-3000, USA |
Fourier transform of the electron density as described by (1.2.8.1)![[link]](/graphics/greenarr.gif)
requires explicit expressions for the two-centre orbital product scattering. Such expressions are described in the literature for both Gaussian (Stewart, 1969b) and Slater-type (Bentley & Stewart, 1973; Avery & Ørmen, 1979) atomic orbitals. The expressions can also be used for Hartree–Fock atomic functions, as expansions in terms of Gaussian- (Stewart, 1969b, 1970; Stewart & Hehre, 1970; Hehre et al., 1970) and Slater-type (Clementi & Roetti, 1974) functions are available for many atoms.
References
Avery, J. & Ørmen, P.-J. (1979). Generalized scattering factors and generalized Fourier transforms. Acta Cryst. A35, 849–851.Google Scholar
Bentley, J. & Stewart, R. F. (1973). Two-centre calculations for X-ray scattering. J. Comput. Phys. 11, 127–145.Google Scholar
Clementi, E. & Roetti, C. (1974). Roothaan–Hartree–Fock atomic wavefunctions. At. Data Nucl. Data Tables, 14, 177–478.Google Scholar
Hehre, W. J., Ditchfield, R., Stewart, R. F. & Pople, J. A. (1970). Self-consistent molecular orbital methods. IV. Use of Gaussian expansions of Slater-type orbitals. Extension to second-row molecules. J. Chem. Phys. 52, 2769–2773.Google Scholar
Stewart, R. F. (1969b). Small Gaussian expansions of atomic orbitals. J. Chem. Phys. 50, 2485–2495.Google Scholar
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