Chemical Bond Images
These images are constructed by contouring the difference
density, , constructed by subtracting
from the total electron density function
t he sum of the electron densities of the isolated atoms, placed at the
appropriate position in the molecule.
So,
Note that the integral of
is equal to the total number of electrons in the molecule
and the integral of
or
is equal to the total number
of electrons in atoms A or B.
Note that in a neutral molecule
will be positive
or negative. The regions of space where
is negative are where electrons have moved from in the process of forming
the chemical bond. The positive regi ons are where electrons have moved
into.
is constructed from accurate
molecular wavefunctions and
&
from accurate atomic wavefunctions.