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

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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