Heteronuclear diatomic molecules, molecular orbital theory

The limitation of the above analysis to the case of homonuclear diatomic molecules was made by imposing the relation Haa = Hbb> as in this case the two nuclei are identical. More generally, Haa and for heteronuclear diatomic molecules Eq. (134) cannot be simplified (see problem 25). However, the polarity of the bond can be estimated in this case. The reader is referred to specialized texts on molecular orbital theory for a development of this application. 

Consider the heteronuclear diatomic molecule HF. Explain in detail how molecular orbital theory is applied to describe the bonding in HF. 

The homonuclear diatomic molecules discussed Section 5.2 are nonpolar molecules. The electron density within the occupied molecular orbitals is evenly distributed over each atom. A discussion of heteronuclear diatomic molecules provides an introduction into how molecular orbital theory treats molecules that are polar, with an unequal distribution of the electron density in the occupied orbitals. 

Molecular orbital theory takes heteronuclear diatomic molecules and their polar bonds in its stride. Each molecular orbital has the form... 

We can also apply molecular orbital theory to heteronuclear diatomic molecules (two different atoms). For example, we can draw an MO diagram for NO as follows ... 

EXAMPLE 10.11 Molecular Orbital Theory for Heteronuclear Diatomic Molecules and Ions... 

When applying molecular orbital theory to heteronuclear diatomic molecules, the atomic orbitals used may be of different energies. If two atomic orbitals of different energies make two molecular orbitals, how are the energies of the molecular orbitals related to the energies of the atomic orbitals How is the shape of the resultant molecular orbitals related to the shapes of the atomic orbitals ... 

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