Molecular Orbital Diagram - Heteronuclear Diatomics

Heteronuclear Diatomics

In heteronuclear diatomic molecules, mixing of atomic orbitals only occurs when the electronegativity values are similar. In carbon monoxide (CO, isoelectronic with dinitrogen) the oxygen 2s orbital is much lower in energy than the carbon 2s orbital and therefore the degree of mixing is low. The electron configuration 1σ21σ*22σ22σ*21π43σ2 is identical to that of nitrogen. The g and u subscripts no longer apply because the molecule lacks a center of symmetry.

In hydrogen fluoride (HF), the hydrogen 1s orbital can mix with fluorine 2p_z orbital to form a sigma bond because experimentally the energy of 1s of hydrogen is comparable with 2p of fluorine. The HF electron configuration 1σ22σ23σ21π4 reflects that the other electrons remain in three lone pairs and that the bond order is 1.