EXAFS SF6 Molecule

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SF6 Molecule

SF₆ Molecule. This is the simplest example of running feff to obtain results for EXAFS. Only two input cards are necessary. Only the file ‘chi.dat’ is produced.

TITLE Molecular SF6

POTENTIALS
* absorbing atom must be unique pot 0 
* ipot  z  tag
    0  16  S      
    1   9  F

ATOMS
* x     y     z   ipot
  0     0     0     0   S absorber
  1.56  0     0     1   6 F backscatters
  0     1.56  0     1
  0     0     1.56  1
 -1.56  0     0     1
  0    -1.56  0     1
  0     0    -1.56  1

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Calculation Strategies and Examples

EXAFS calculations

1. SF6 Molecule
2. Solids
3. Estimate of S20
4. Configuration averaging over absorbers
5. Adding self-consistency

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