Crystallographic Information Framework

[CIF logo]


Electron density dictionary (rhoCIF) version 1.0.1




   This item gives the scattering factor for the core electrons
   of the atom  specified in _atom_rho_multipole_atom_label as a
   function of sin(theta)/lambda. The text should contain only a
   table of two columns, the first giving the value of
   sin(theta)/lambda, the second giving the X-ray scattering factor
   at this point in reciprocal space.

   The atomic core scattering factors are used in least-squares
   fitting of the items in _atom_rho_multipole_coeff_* and
   _atom_rho_multipole_kappa_* to experimental X-ray structure
   factors [see for example Coppens (1997)]. This item enables
   them to be supplied in the form of a numerical table. Normally
   they originate from atomic orbital analytic wavefunctions
   such as those tabulated by Clementi & Roetti (1974).

   Ref:  Clementi, E. & Roetti, C. (1974). At. Data Nucl. Data
           Tables, 14, 177-478.
         Coppens, P. (1997). X-ray charge densities and
           chemical bonding. Oxford University Press.

Appears in list containing _atom_rho_multipole_atom_label

Type: char

Category: atom_rho_multipole