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Molecular Orbitals
Molecular Orbitals
O=O
: :
: :
Destructively:
Ψ(σ*) or Ψ- = (1/√2 ) [φ(1sa) - φ(1sb) ]
hνo = I + Ekinetic
- + -
- + -
The designation σ indicates symmetric
electron density around the internuclear (x) axis.
The + and – signs indicate the sign of the wave
function, and not electrical charges.
- + -
Some texts will use the symmetry
designations of g (gerade) or u (ungerade) instead
of indicating bonding or anti-bonding.
- + - σg
- + - σg
For these orbitals, the anti-bonding orbital is
asymmetric about the bond axis, and is
designated as σu. Note that the designations of u
or g do not correlate with bonding or anti-
bonding.
+
side-by-side -
overlap
+
side-by-side -
overlap
+
πu
side-by-side -
overlap
+
πu
side-by-side -
overlap
The alternate σu
notation is provided πg
on the right side of the 2p 2p
energy level diagram. πu
σg
σ*u
The molecular
π*g
orbital diagram for
2p 2p oxygen shows two
πu
σg
unpaired electrons,
σ*u
consistent with
2s 2s experimental data.
σg
2p 2p 8-4 = 2
πu 2
σg
σ*u This is consistent
2s 2s with a double
σg bond.
σg
πu
σ*u
σg
σ*u
σg
σg
σg πu
πu
σ*u
σ*u
σg
z axis
{
D6h E 2C6 2C3 C2 3C′2 3C″2 i 2S3 2S6 σh 3 σd 3 σv
Гπ
z axis
{
D6h E 2C6 2C3 C2 3C′2 3C″2 i 2S3 2S6 σh 3 σd 3 σv
Гπ 6 0 0 0 -2 0 0 0 0 -6 0 2
z axis
{
D6h E 2C6 2C3 C2 3C′2 3C″2 i 2S3 2S6 σh 3 σd 3 σv
Гπ 6 0 0 0 -2 0 0 0 0 -6 0 2
E1g degenerate
bonding orbitals
with one node
E2u
E1g
A2u