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Results for DC.creator="P." AND DC.creator="Coppens" in section 8.7.3 of volume C page 2 of 3 pages. |
Electrostatic potential outside a charge distribution
International Tables for Crystallography (2006). Vol. C, Section 8.7.3.4.2.2, p. 720 [ doi:10.1107/97809553602060000615 ]
... result is equivalent to more general expressions given by Su & Coppens (1992), which, for very large values of , reduce to the ... of gases and liquids. New York: John Wiley. Su, Z. & Coppens, P. (1992). On the mapping of electrostatic properties from ...
The electrostatic potential and its derivatives
International Tables for Crystallography (2006). Vol. C, Section 8.7.3.4.2.1, pp. 718-719 [ doi:10.1107/97809553602060000615 ]
... obtained: with in the case that n2 = 4 (Stevens, DeLucia & Coppens, 1980). The contributions of neighbouring atoms can be subdivided ... penetration terms, as discussed by Epstein & Swanton (1982) and Su & Coppens (1992, 1994b), where appropriate expressions are given. Such contributions are ... Phys. 77, 1048-1060. Stevens, E. D., DeLucia, M. L. & Coppens, P. (1980). Experimental observation of the effect of ...
The electrostatic potential
International Tables for Crystallography (2006). Vol. C, Section 8.7.3.4.2, pp. 718-720 [ doi:10.1107/97809553602060000615 ]
... obtained: with in the case that n2 = 4 (Stevens, DeLucia & Coppens, 1980). The contributions of neighbouring atoms can be subdivided ... penetration terms, as discussed by Epstein & Swanton (1982) and Su & Coppens (1992, 1994b), where appropriate expressions are given. Such contributions are ... result is equivalent to more general expressions given by Su & Coppens (1992), which, for very large values of , reduce to ...
Electrostatic moments of a subvolume of space by Fourier summation
International Tables for Crystallography (2006). Vol. C, Section 8.7.3.4.1.5, p. 718 [ doi:10.1107/97809553602060000615 ]
... is located at , relative to a coordinate system origin at P, the total electronic moment relative to this origin is given ... edges [delta]x, [delta]y, and [delta]z (from Moss & Coppens, 1981) j0 and j1 are the zero- and first-order ... alpha] Second moment [mu][alpha][alpha] diagonal References Moss, G. & Coppens, P. (1981). Pseudomolecular electrostatic potentials from X-ray ...
Total moments as a sum over the pseudoatom moments
International Tables for Crystallography (2006). Vol. C, Section 8.7.3.4.1.4, p. 718 [ doi:10.1107/97809553602060000615 ]
... been given by Cromer, Larson & Stewart (1976) and by Su & Coppens (1994a). The transformation to a common coordinate origin requires ... scattering factors. J. Chem. Phys. 65, 336-349. Su, Z. & Coppens, P. (1994a). Rotation of real spherical harmonics. Acta Cryst. ...
The effect of an origin shift on the outer moments
International Tables for Crystallography (2006). Vol. C, Section 8.7.3.4.1.3, pp. 717-718 [ doi:10.1107/97809553602060000615 ]
The effect of an origin shift on the outer moments 8.7.3.4.1.3. The effect of an origin shift on the outer moments In general, the multipole moments depend on the choice of origin. This can be seen as follows. Substitution of in (8.7.3.16) corresponds to a shift of origin by R[alpha ...
Molecular moments based on the deformation density
International Tables for Crystallography (2006). Vol. C, Section 8.7.3.4.1.2, p. 717 [ doi:10.1107/97809553602060000615 ]
... International Tables for Crystallography (2006). Vol. C, ch. 8.7, p. 717 © International Union of Crystallography 2006 | home | resources | advanced search ...
Moments as a function of the atomic multipole expansion
International Tables for Crystallography (2006). Vol. C, Section 8.7.3.4.1.1, pp. 716-717 [ doi:10.1107/97809553602060000615 ]
... atomic charge distribution is defined by the multipole expansion where p = ± when m , and is a radial function. We get for ... symbol for the moment operators. We get where, as before, p = ±. The requirement that the integrand be totally symmetric means ...
Moments of a charge distribution
International Tables for Crystallography (2006). Vol. C, Section 8.7.3.4.1, pp. 716-718 [ doi:10.1107/97809553602060000615 ]
... atomic charge distribution is defined by the multipole expansion where p = ± when m , and is a radial function. We get for ... symbol for the moment operators. We get where, as before, p = ±. The requirement that the integrand be totally symmetric means ... been given by Cromer, Larson & Stewart (1976) and by Su & Coppens (1994a). The transformation to a common coordinate origin ...
Electrostatic moments and the potential due to a charge distribution
International Tables for Crystallography (2006). Vol. C, Section 8.7.3.4, pp. 716-721 [ doi:10.1107/97809553602060000615 ]
... atomic charge distribution is defined by the multipole expansion where p = ± when m , and is a radial function. We get for ... symbol for the moment operators. We get where, as before, p = ±. The requirement that the integrand be totally symmetric means ... been given by Cromer, Larson & Stewart (1976) and by Su & Coppens (1994a). The transformation to a common coordinate origin ...
International Tables for Crystallography (2006). Vol. C, Section 8.7.3.4.2.2, p. 720 [ doi:10.1107/97809553602060000615 ]
... result is equivalent to more general expressions given by Su & Coppens (1992), which, for very large values of , reduce to the ... of gases and liquids. New York: John Wiley. Su, Z. & Coppens, P. (1992). On the mapping of electrostatic properties from ...
The electrostatic potential and its derivatives
International Tables for Crystallography (2006). Vol. C, Section 8.7.3.4.2.1, pp. 718-719 [ doi:10.1107/97809553602060000615 ]
... obtained: with in the case that n2 = 4 (Stevens, DeLucia & Coppens, 1980). The contributions of neighbouring atoms can be subdivided ... penetration terms, as discussed by Epstein & Swanton (1982) and Su & Coppens (1992, 1994b), where appropriate expressions are given. Such contributions are ... Phys. 77, 1048-1060. Stevens, E. D., DeLucia, M. L. & Coppens, P. (1980). Experimental observation of the effect of ...
The electrostatic potential
International Tables for Crystallography (2006). Vol. C, Section 8.7.3.4.2, pp. 718-720 [ doi:10.1107/97809553602060000615 ]
... obtained: with in the case that n2 = 4 (Stevens, DeLucia & Coppens, 1980). The contributions of neighbouring atoms can be subdivided ... penetration terms, as discussed by Epstein & Swanton (1982) and Su & Coppens (1992, 1994b), where appropriate expressions are given. Such contributions are ... result is equivalent to more general expressions given by Su & Coppens (1992), which, for very large values of , reduce to ...
Electrostatic moments of a subvolume of space by Fourier summation
International Tables for Crystallography (2006). Vol. C, Section 8.7.3.4.1.5, p. 718 [ doi:10.1107/97809553602060000615 ]
... is located at , relative to a coordinate system origin at P, the total electronic moment relative to this origin is given ... edges [delta]x, [delta]y, and [delta]z (from Moss & Coppens, 1981) j0 and j1 are the zero- and first-order ... alpha] Second moment [mu][alpha][alpha] diagonal References Moss, G. & Coppens, P. (1981). Pseudomolecular electrostatic potentials from X-ray ...
Total moments as a sum over the pseudoatom moments
International Tables for Crystallography (2006). Vol. C, Section 8.7.3.4.1.4, p. 718 [ doi:10.1107/97809553602060000615 ]
... been given by Cromer, Larson & Stewart (1976) and by Su & Coppens (1994a). The transformation to a common coordinate origin requires ... scattering factors. J. Chem. Phys. 65, 336-349. Su, Z. & Coppens, P. (1994a). Rotation of real spherical harmonics. Acta Cryst. ...
The effect of an origin shift on the outer moments
International Tables for Crystallography (2006). Vol. C, Section 8.7.3.4.1.3, pp. 717-718 [ doi:10.1107/97809553602060000615 ]
The effect of an origin shift on the outer moments 8.7.3.4.1.3. The effect of an origin shift on the outer moments In general, the multipole moments depend on the choice of origin. This can be seen as follows. Substitution of in (8.7.3.16) corresponds to a shift of origin by R[alpha ...
Molecular moments based on the deformation density
International Tables for Crystallography (2006). Vol. C, Section 8.7.3.4.1.2, p. 717 [ doi:10.1107/97809553602060000615 ]
... International Tables for Crystallography (2006). Vol. C, ch. 8.7, p. 717 © International Union of Crystallography 2006 | home | resources | advanced search ...
Moments as a function of the atomic multipole expansion
International Tables for Crystallography (2006). Vol. C, Section 8.7.3.4.1.1, pp. 716-717 [ doi:10.1107/97809553602060000615 ]
... atomic charge distribution is defined by the multipole expansion where p = ± when m , and is a radial function. We get for ... symbol for the moment operators. We get where, as before, p = ±. The requirement that the integrand be totally symmetric means ...
Moments of a charge distribution
International Tables for Crystallography (2006). Vol. C, Section 8.7.3.4.1, pp. 716-718 [ doi:10.1107/97809553602060000615 ]
... atomic charge distribution is defined by the multipole expansion where p = ± when m , and is a radial function. We get for ... symbol for the moment operators. We get where, as before, p = ±. The requirement that the integrand be totally symmetric means ... been given by Cromer, Larson & Stewart (1976) and by Su & Coppens (1994a). The transformation to a common coordinate origin ...
Electrostatic moments and the potential due to a charge distribution
International Tables for Crystallography (2006). Vol. C, Section 8.7.3.4, pp. 716-721 [ doi:10.1107/97809553602060000615 ]
... atomic charge distribution is defined by the multipole expansion where p = ± when m , and is a radial function. We get for ... symbol for the moment operators. We get where, as before, p = ±. The requirement that the integrand be totally symmetric means ... been given by Cromer, Larson & Stewart (1976) and by Su & Coppens (1994a). The transformation to a common coordinate origin ...
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