XANES GeCl4 Molecule

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GeCl4 Molecule

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

TITLE GeCl_4 r=2.09 /AA
NOHOLE
HOLE 1 1.0
RSIGMA

CONTROL 1 1 1 1 1 1

SCF   3.0 1
FMS   3.0 1
RPATH 1.0
XANES 8.0 0.05

AFOLP 1.30

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

Calculation Strategies and Examples

XANES calculations

  1. Need for SCF and additional difficulties for XANES
  2. GeCl4 Molecule
  3. Solid: XANES and LDOS
  4. Absolute cross-section

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