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Results for DC.creator="Z." AND DC.creator="Su" 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 ]
... The result is equivalent to more general expressions given by Su & Coppens (1992), which, for very large values of , reduce to ... Molecular theory of gases and liquids. New York: John Wiley. Su, Z. & Coppens, P. (1992). On the mapping of electrostatic ...
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 ]
... the operator |r - r'|-1 in (8.7.3.50) towards x, y, z and subsequent addition of the vector components. For the negative ... and penetration terms, as discussed by Epstein & Swanton (1982) and Su & Coppens (1992, 1994b), where appropriate expressions are given. Such contributions ... density distribution of iron pyrite. Inorg. Chem. 19, 813-820. Su, Z. & Coppens, P. (1992). On the mapping of ...
The electrostatic potential
International Tables for Crystallography (2006). Vol. C, Section 8.7.3.4.2, pp. 718-720 [ doi:10.1107/97809553602060000615 ]
... the operator |r - r'|-1 in (8.7.3.50) towards x, y, z and subsequent addition of the vector components. For the negative ... and penetration terms, as discussed by Epstein & Swanton (1982) and Su & Coppens (1992, 1994b), where appropriate expressions are given. Such contributions ... The result is equivalent to more general expressions given by Su & Coppens (1992), which, for very large values of , reduce ...
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 ]
... a parallelepiped with edges [delta]x, [delta]y, and [delta]z (from Moss & Coppens, 1981) j0 and j1 are the zero ...
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 ]
... have been given by Cromer, Larson & Stewart (1976) and by Su & Coppens (1994a). The transformation to a common coordinate origin ... i located at become and with [alpha], [beta] = x, y, z; and expressions equivalent to (8.7.3.44) for the traceless components [alpha ... with generalized scattering factors. J. Chem. Phys. 65, 336-349. Su, Z. & Coppens, P. (1994a). Rotation of real spherical ...
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 ]
... a shift of origin by R[alpha], or X, Y, Z in the original coordinate system. In three dimensions, we get ...
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 ]
Molecular moments based on the deformation density 8.7.3.4.1.2. Molecular moments based on the deformation density The moments derived from the total density [rho](r) and from the deformation density [Delta][rho](r) are not identical. To illustrate the relation for the diagonal elements of the second-moment tensor, we rewrite the ...
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 ]
Moments as a function of the atomic multipole expansion 8.7.3.4.1.1. Moments as a function of the atomic multipole expansion In the multipole model [expression (8.7.3.7)], the charge density is a sum of atom-centred density functions, and the moments of a whole distribution can be written as a sum over the ...
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 ]
... yz, (x2 - y2)/2, and xy, where x, y and z are the components of a unit vector from the origin ... a shift of origin by R[alpha], or X, Y, Z in the original coordinate system. In three dimensions, we get ... have been given by Cromer, Larson & Stewart (1976) and by Su & Coppens (1994a). The transformation to a common coordinate ...
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 ]
... yz, (x2 - y2)/2, and xy, where x, y and z are the components of a unit vector from the origin ... a shift of origin by R[alpha], or X, Y, Z in the original coordinate system. In three dimensions, we get ... have been given by Cromer, Larson & Stewart (1976) and by Su & Coppens (1994a). The transformation to a common coordinate ...
International Tables for Crystallography (2006). Vol. C, Section 8.7.3.4.2.2, p. 720 [ doi:10.1107/97809553602060000615 ]
... The result is equivalent to more general expressions given by Su & Coppens (1992), which, for very large values of , reduce to ... Molecular theory of gases and liquids. New York: John Wiley. Su, Z. & Coppens, P. (1992). On the mapping of electrostatic ...
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 ]
... the operator |r - r'|-1 in (8.7.3.50) towards x, y, z and subsequent addition of the vector components. For the negative ... and penetration terms, as discussed by Epstein & Swanton (1982) and Su & Coppens (1992, 1994b), where appropriate expressions are given. Such contributions ... density distribution of iron pyrite. Inorg. Chem. 19, 813-820. Su, Z. & Coppens, P. (1992). On the mapping of ...
The electrostatic potential
International Tables for Crystallography (2006). Vol. C, Section 8.7.3.4.2, pp. 718-720 [ doi:10.1107/97809553602060000615 ]
... the operator |r - r'|-1 in (8.7.3.50) towards x, y, z and subsequent addition of the vector components. For the negative ... and penetration terms, as discussed by Epstein & Swanton (1982) and Su & Coppens (1992, 1994b), where appropriate expressions are given. Such contributions ... The result is equivalent to more general expressions given by Su & Coppens (1992), which, for very large values of , reduce ...
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 ]
... a parallelepiped with edges [delta]x, [delta]y, and [delta]z (from Moss & Coppens, 1981) j0 and j1 are the zero ...
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 ]
... have been given by Cromer, Larson & Stewart (1976) and by Su & Coppens (1994a). The transformation to a common coordinate origin ... i located at become and with [alpha], [beta] = x, y, z; and expressions equivalent to (8.7.3.44) for the traceless components [alpha ... with generalized scattering factors. J. Chem. Phys. 65, 336-349. Su, Z. & Coppens, P. (1994a). Rotation of real spherical ...
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 ]
... a shift of origin by R[alpha], or X, Y, Z in the original coordinate system. In three dimensions, we get ...
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 ]
Molecular moments based on the deformation density 8.7.3.4.1.2. Molecular moments based on the deformation density The moments derived from the total density [rho](r) and from the deformation density [Delta][rho](r) are not identical. To illustrate the relation for the diagonal elements of the second-moment tensor, we rewrite the ...
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 ]
Moments as a function of the atomic multipole expansion 8.7.3.4.1.1. Moments as a function of the atomic multipole expansion In the multipole model [expression (8.7.3.7)], the charge density is a sum of atom-centred density functions, and the moments of a whole distribution can be written as a sum over the ...
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 ]
... yz, (x2 - y2)/2, and xy, where x, y and z are the components of a unit vector from the origin ... a shift of origin by R[alpha], or X, Y, Z in the original coordinate system. In three dimensions, we get ... have been given by Cromer, Larson & Stewart (1976) and by Su & Coppens (1994a). The transformation to a common coordinate ...
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 ]
... yz, (x2 - y2)/2, and xy, where x, y and z are the components of a unit vector from the origin ... a shift of origin by R[alpha], or X, Y, Z in the original coordinate system. In three dimensions, we get ... have been given by Cromer, Larson & Stewart (1976) and by Su & Coppens (1994a). The transformation to a common coordinate ...
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