Specification of local axes at each atom
Mallinson, P. R. and
Brown, I. D.,
International Tables for Crystallography
(2006).
Vol. G,
Section 3.5.3.1,
p.
[ doi:10.1107/97809553602060000737 ]
Example
3.5.3.1. Definition of the local Cartesian axis system for the atoms in a proton sponge complex.
References
Mallinson,
P.
R., Wozniak, K., Smith, G. T. & McCormack, K. L. (1997). A charge ...
Atom-centred multipole expansion functions
Mallinson, P. R. and
Brown, I. D.,
International Tables for Crystallography
(2006).
Vol. G,
Section 3.5.3.2,
p.
[ doi:10.1107/97809553602060000737 ]
the index ranges,, where is the highest order of multipole applied.
Example
3.5.3.2 demonstrates how the category is used in the proton sponge complex of Example
3.5.3.1 . Only the first atom is shown in the example.
Example ...
Classification of data definitions
Mallinson, P. R. and
Brown, I. D.,
International Tables for Crystallography
(2006).
Vol. G,
Section 3.5.3,
p.
[ doi:10.1107/97809553602060000737 ]
sets. Acta Cryst. A 34, 909–921. Google Scholar
Mallinson,
P.
R., Wozniak, K., Smith, G. T. & McCormack, K. L. (1997). A charge density analysis of cationic and anionic hydrogen bonds in a `proton sponge' complex. J. Am ...
