Fe CO

The model puts partial charges and permanent plus induced dipoles (blue) on atoms. All electrostatic interactions are allowed, with short-ranged damping. A classical “electrostatic bond” description of the Fe-CO binding energy, and of the changes in the C-O potential, results.

δ-

δ+

Fe Cδ+ O Energy (kcal/mol)

!10 !15

1.15

1.20

1.25

CO bondlength (Å)