Molecular Orbital Theory
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January 06, 2016 |
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Molecular Orbital Theory
•In
the molecular orbital model, orbitals on individual atoms interact to produce new orbitals, called molecular orbitals, which are now identified
with the whole molecule.
•THROW
OUT THE IDEA OF LOCALIZED BONDING
Why Do Atoms Form Molecules
The Aufbau principle tells us to put electrons into the lowest energy
configuration in atoms. Similarly,
molecules form when the total energy of the
electrons is lower in the molecule than in individual atoms.
Just as we did with quantum theory for electron in atoms,
we will use the molecular quantum theory to obtain.
1.
Molecular Orbitals What are the shapes of the waves?
Where are the lobes and nodes?
What is the electron density distribution?
2.
Allowed Energies. How do the allowed
energies change when bonds form?
Wave-functions and Energies:
Bonding in H2
If we calculate the wave functions
and allowed energies of a two proton, two electron system as a function of
separation between the nuclei (the bond
length),
then we see how two atoms are transformed into a molecule.
This calculation tells us
•Whether a bond forms -
Is the energy of the molecule lower than the two atoms?
•The equilibrium bond
length -
What distance between the nuclei corresponds to the minimum in the energy?
•The structure of the
bond -
What is the electron density (charge) distribution (y2)?
Electronic
properties of the molecules
Diatomic
Molecular Orbital Theory
•In the case of diatomic molecules, the
interactions are easy to
see and may be thought of as arising from the
constructive
interference of the electron waves (orbitals) on two different
atoms, producing a bonding
molecular orbital, and the
destructive interference of the electron waves,
producing an
antibonding molecular orbital
•This Approach is called LCAO-MO
(Linear
Combination
of Atomic
Orbitals
to Produce
Molecular
Orbitals)
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