GeCl Molecule

 

This is a historically first molecule for which EXAFS was calculated by Hartree, Kronig and Peterson (1934), using the short range order theory.

TITLE   GeCl_4  r=2.09 /AA


HOLE 1   1.0

CONTROL   1  1  1  1  1  1

 SCF    3.0  1
*LDOS  -10   50  0.1
 FMS    3.0  1
 RPATH  1.0
 XANES  8.0 0.05

 INTERSITIAL 0  1.87
 AFOLP  1.30

POTENTIALS
 *   ipot   z  label
       0   32   Ge -1 3
       1   17   Cl -1 3
ATOMS
*     x          y          z     ipot atom           distance
   0.0000     0.0000     0.0000     0   Ge
   1.2100     1.2100     1.2198     1   Cl
   1.2100    -1.2100    -1.2198     1   Cl
  -1.2100     1.2100    -1.2198     1   Cl
  -1.2100    -1.2100     1.2198     1   Cl
END