In
principle, we could extend molecular orbital theory to larger molecules
by the same procedures: combine the atomic orbitals from all atoms
in the molecule into an equal number of MO's that extend over the
entire molecule, then fill these MO's from the lowest energy up
with as many electrons as are available. In practice, this rapidly
exceeds the calculating abilities of even the best digital computers,
and some compromises and approximations are called for. The most
important of these is the localized molecular orbital approximation,
which brings us back from entire molecules to bonds between pairs
of atoms. The localized MO theory assumes that we can combine an
AO from each of two atoms that share a bond to produce bonding and
antibonding localized MO's extending only over the two atoms. If
the bonding MO is filled with a pair of electrons, then a bond is
formed between the atoms. The other atoms in the molecule, and even
the other atomic orbitals on the two being bonded, are assumed not
to matter very much to that particular bond.
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