International
Tables for
Crystallography
Volume B
Reciprocal space
Edited by U. Shmueli

International Tables for Crystallography (2006). Vol. B. ch. 1.2, p. 18   | 1 | 2 |

Section 1.2.8.2. Two-centre orbital products

P. Coppensa*

aDepartment of Chemistry, Natural Sciences & Mathematics Complex, State University of New York at Buffalo, Buffalo, New York 14260-3000, USA
Correspondence e-mail: coppens@acsu.buffalo.edu

1.2.8.2. Two-centre orbital products

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Fourier transform of the electron density as described by (1.2.8.1)[link] requires explicit expressions for the two-centre orbital product scattering. Such expressions are described in the literature for both Gaussian (Stewart, 1969b[link]) and Slater-type (Bentley & Stewart, 1973[link]; Avery & Ørmen, 1979[link]) atomic orbitals. The expressions can also be used for Hartree–Fock atomic functions, as expansions in terms of Gaussian- (Stewart, 1969b[link], 1970[link]; Stewart & Hehre, 1970[link]; Hehre et al., 1970[link]) and Slater-type (Clementi & Roetti, 1974[link]) functions are available for many atoms.

References

First citationAvery, J. & Ørmen, P.-J. (1979). Generalized scattering factors and generalized Fourier transforms. Acta Cryst. A35, 849–851.Google Scholar
First citationBentley, J. & Stewart, R. F. (1973). Two-centre calculations for X-ray scattering. J. Comput. Phys. 11, 127–145.Google Scholar
First citationClementi, E. & Roetti, C. (1974). Roothaan–Hartree–Fock atomic wavefunctions. At. Data Nucl. Data Tables, 14, 177–478.Google Scholar
First citationHehre, 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
First citationStewart, R. F. (1969b). Small Gaussian expansions of atomic orbitals. J. Chem. Phys. 50, 2485–2495.Google Scholar
First citationStewart, R. F. (1970). Small Gaussian expansions of Slater-type orbitals. J. Chem. Phys. 52, 431–438.Google Scholar
First citationStewart, R. F. & Hehre, W. J. (1970). Small Gaussian expansions of atomic orbitals: second-row atoms. J. Chem. Phys. 52, 5243–5247.Google Scholar








































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