MufPot Table of Contents HermSkil Table of Contents

Statistical Exchange Parameter

These parameters are those found by Karlheinz Schwartz (see reference in Xanes Outline) in an optimization study undertaken in two methods; a Virial Theorem calculation and a Hartree-Fock calculation. Comparison is made to two previous studies that minimized total energy. In general, he states that 1) aHF seems adequate for any calculation and 2) it seems justifiable to use aHF for the atom in calculations of a solid or molecule. Also see the figures below the table for more details.

Table: avt and aHF and derivatives of statistical energy with respect to a given for atoms in their ground state.

  d<EXa>                                d<EXa>
            avt       aHF       da                avt       aHF       da

H 0.97804 Ti 0.71648 0.71695 -114.8 He 0.77236 0.77298 -2.6 V 0.71506 0.71556 -123.3 Li 0.78087 0.78147 -4.3 Cr 0.71296 0.71352 -133.2 Be 0.76756 0.76823 -6.9 Mn 0.71228 0.71279 -142.1 B 0.76452 0.76531 -9.8 Fe 0.71094 0.71151 -153.1 C 0.75847 0.75928 -13.2 Co 0.70966 0.71018 -162.7 N 0.75118 0.75197 -17.2 Ni 0.70843 0.70896 -173.6 O 0.74367 0.74447 -21.8 Cu 0.70635 0.70697 -186.2 F 0.73651 0.73732 -27.1 Zn 0.70619 0.70673 -197.3 Ne 0.72997 0.73081 -33.1 Ga 0.70644 0.70690 -208.3 Na 0.73044 0.73115 -38.4 Ge 0.70645 0.70684 -219.0 Mg 0.72850 0.72913 -43.9 As 0.70630 0.70665 -230.9 Al 0.72795 0.72853 -49.6 Se 0.70606 0.70638 -242.0 Si 0.72696 0.72751 -55.7 Br 0.70576 0.70606 -253.9 P 0.72569 0.72620 -62.2 Kr 0.70544 0.70574 -266.8 S 0.72426 0.72475 -69.0 Rb 0.70525 0.70553 -278.4 Cl 0.72277 0.72325 -76.2 Sr 0.70480 0.70504 -290.1 Ar 0.72131 0.72177 -83.7 Y 0.70440 0.70465 -301.5 K 0.72072 0.72117 -90.7 Zr 0.70398 0.70424 -313.7 Ca 0.71941 0.71984 -98.0 Nb 0.70357 0.70383 -327.0 Sc 0.71793 0.71841 -105.9

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Created: April 9, 1999 ---- Last Updated: April 12, 1999
By Mark D. Pauli