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 Results for DC.creator="P." AND DC.creator="J." AND DC.creator="Becker" in section 8.7.3 of volume C   page 1 of 3 pages.
Charge densities
Coppens, P., Su, Z. and Becker, P. J.  International Tables for Crystallography (2006). Vol. C, Section 8.7.3, pp. 714-725 [ doi:10.1107/97809553602060000615 ]
... electronic part of the charge distribution is defined by where p = when m is larger than 0, and is a radial ... to describe local bonding between transition-metal and ligand atoms (Becker & Coppens, 1985). 8.7.3.3. Physical constraints | | There are several physical ... atomic charge distribution is defined by the multipole expansion where p = when m , and is a radial function. We get ...

Uncertainties in experimental electron densities
Coppens, P., Su, Z. and Becker, P. J.  International Tables for Crystallography (2006). Vol. C, Section 8.7.3.8, pp. 724-725 [ doi:10.1107/97809553602060000615 ]
... contribution. Acta Cryst. A34, 254-256. Stevens, E. D. & Coppens, P. (1976). A priori estimates of the errors in experimental ...

Reciprocal-space averaging over external vibrations
Coppens, P., Su, Z. and Becker, P. J.  International Tables for Crystallography (2006). Vol. C, Section 8.7.3.7.2, pp. 723-724 [ doi:10.1107/97809553602060000615 ]
... 8.7.3.81) (Stevens, Rees & Coppens, 1977). In the harmonic approximation, P(u) is a normalized three-dimensional Gaussian probability function, the ... omega] can be ignored (neglect of the screw tensor S), P(u, [omega]) = P(u)P([omega]), and both types of modes can ...

General considerations
Coppens, P., Su, Z. and Becker, P. J.  International Tables for Crystallography (2006). Vol. C, Section 8.7.3.7.1, p. 723 [ doi:10.1107/97809553602060000615 ]
... given bywhere R represents the 3N nuclear space coordinates and P(R) is the probability of the configuration R. Evaluation of ... International Tables for Crystallography (2006). Vol. C, ch. 8.7, p. 723 International Union of Crystallography 2006 | home | resources | advanced search ...

Thermal smearing of theoretical densities
Coppens, P., Su, Z. and Becker, P. J.  International Tables for Crystallography (2006). Vol. C, Section 8.7.3.7, pp. 723-724 [ doi:10.1107/97809553602060000615 ]
... given bywhere R represents the 3N nuclear space coordinates and P(R) is the probability of the configuration R. Evaluation of ... 8.7.3.81) (Stevens, Rees & Coppens, 1977). In the harmonic approximation, P(u) is a normalized three-dimensional Gaussian probability function, the ... omega] can be ignored (neglect of the screw tensor S), P(u, [omega]) = P(u)P([omega]), and both types ...

Occupancies of transition-metal valence orbitals from multipole coefficients
Coppens, P., Su, Z. and Becker, P. J.  International Tables for Crystallography (2006). Vol. C, Section 8.7.3.6, pp. 722-723 [ doi:10.1107/97809553602060000615 ]
... to point towards a ligand atom. References Holladay, A., Leung, P. C. & Coppens, P. (1983). Generalized relation between d-orbital occupancies of transition ...

Quantitative comparison with theory
Coppens, P., Su, Z. and Becker, P. J.  International Tables for Crystallography (2006). Vol. C, Section 8.7.3.5, pp. 721-722 [ doi:10.1107/97809553602060000615 ]
... Goldberg, M., Frishberg, C., Boehme, R. F. & La Placa, S. J. (1985). Wave functions derived by quantum modeling of the ...

The total energy of a crystal as a function of the electron density
Coppens, P., Su, Z. and Becker, P. J.  International Tables for Crystallography (2006). Vol. C, Section 8.7.3.4.4, p. 721 [ doi:10.1107/97809553602060000615 ]
... depending only on the charge density [rho]. References Dahl, J. P. & Avery, J. (1984). Local density approximations in quantum chemistry and ...

Electrostatic functions of crystals by modified Fourier summation
Coppens, P., Su, Z. and Becker, P. J.  International Tables for Crystallography (2006). Vol. C, Section 8.7.3.4.3, pp. 720-721 [ doi:10.1107/97809553602060000615 ]
... the nuclear contribution, where , the summation being over all atoms j with nuclear charge , located at . If [Phi](h) is ... from having a singularity at h = 0 (Dahl & Avery, 1984; Becker & Coppens, 1990). The contribution from this term to the ... function of the dipole moment D of the unit cell (Becker, 1990), To obtain the total energy of the static ...

Evaluation of the electrostatic functions in direct space
Coppens, P., Su, Z. and Becker, P. J.  International Tables for Crystallography (2006). Vol. C, Section 8.7.3.4.2.3, p. 720 [ doi:10.1107/97809553602060000615 ]
... 8.7.3.51), (8.7.3.54) and (8.7.3.57) for the electrostatic properties at point P as a sum over atomic contributions. in which the exclusion of M = P only applies when the point P coincides with a nucleus, and therefore only occurs for ...

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