Sparkles

Eight extra "elements" have been put into MOPAC. These represent pure ionic charges, roughly equivalent to the following chemical entities:

Chemical Symbol

Equivalent to

Fr

Half plus cation, for use with transition metal complexes. Example: To have [TiIIIF6]3- in a more realistic environment, while still having it octahedral, use: [TiIII F6Fr8]+.

+

Tetramethyl ammonium, Potassium or Cesium cation + electron

++

Barium di-cation + 2 electrons

+3

Al3+, a tri-cation, a generic transition metal ion, M3+.

At

Half minus anion, for use with transition metal complexes. Example: To have [TiIII(H2O)6]3+ in a more realistic environment, while still having it octahedral, use: [TiIII(H2O)6At8]-.

-

Borohydride Halogen, or Nitrate anion minus electron

$-! -$

Sulfate, oxalate di-anion minus 2 electrons

-3

PO43-, a tri-anionic ion, X3-.

For the purposes of discussion these entities are called 'sparkles': the name arises from consideration of their behavior.