Linear Combination of Atomic Orbitals (LCAO) in homonuclear diatomic molecules

Linear Combination of
Atomic Orbitals (LCAO) in
homonuclear diatomic
molecules
Bi:
Thanh Truong

In the Linear Combination of Atomic Orbitals (LCAO) approximation, a molecular

orbital of a molecule can be written as

where N is the total number of atomic orbitals from its constituent atoms and

are the atomic orbitals.

is the contribution of the atomic orbital

in the molecular orbital

. The MO coefficients

obey the normalized condition

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Linear Combination of Atomic Orbitals (LCAO) in homonuclear diatomic molecules

Using H2 for example, each hydrogen atom has one 1s atomic orbitals. With two
AO's, we have two MO's. The results of LCAO are shown below on the orbital energy
diagram with the MO coefficients. This figure is composed from plots in PsiViewer in
Avisto.

Generalize this concept to homonuclear diatomic N2 molecule, the resulted MO's from
the LCAO approximation is plotted on its orbital energy diagram using the same tool.

Repeat the experiment for N2 and notice the MO coefficients for each MO.

At this point, you can repeat the calculations for the remaining of

homonuclear diatomic molecules from atoms in the second row of the periodic table,
namely Li2, Be2, B2, C2, O2 and F2.

You can download tools for this experiment from Astonis.

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