Molecul h2 Normalisasi
Molecul h2 Normalisasi
~2 ~2 2 e2
2 2 1 1 1
H(RA , RB , r) = ( + B ) +
2mp A 2me r 4pi0 rA rB R
~2 2 e2
1 1 1
Hel (r; R) = r +
2me 4pi0 rA rB R
rA rB
R
+ +
A B
De
Re
2
molecule. We will briefly describe this physical picture of the bond using
Molecular Orbital theory.
According to MO theory, the electron in a molecule is located in orbitals
(single-electron functions) called molecular orbitals. The molecular orbitals
are different from the atomic orbitals since they are not centered at atomic
nuclei. One way to construct the functions corresponding to molecular or-
bitals is to use linear combination of atomic orbitals (LCA0). For example,
we can consider the linear combination of the 1s wavefunctions centered on
both atoms.
M O (~r) = N (1sA (~r) 1sB (~r))
Note that 1sA is a function centered at nucleus A. Thus we have
and similarly for 1sB . Assuming that the wavefunctions for 1sA and 1sB
are normalized, we can calculate the value of N as follows
Z Z
2
1 = M O (~r)M O (~r)d~r = N 1sA (~r)1sA (~r)d~r + 3moreterms
We can easily show for real orbitals that the terms lead to
Z
2
1 = N (2 2 1sA (~r)1sB (~r)d~r)
3
A B A B
4
In the Hydrogen molecule ion, there is only one electron. The ground state
corresponds to the electron in the 1g orbital so this orbital is referred to
as the Highest Occupied Molecular Orbital(HOMO). The lowest unocupied
MO(LUMO) is the 1u . These MOs were calculated at fixed internuclear
separation. We can qualitatively see what happens when the internuclear
separation is changed and define Re and De as we had before for the 1g MO.
The antibonding MO does not show a minimum energy at some separation.
This qualitative picture is borne out by numerical calculations.