Atomic Structure and Chemical Bonding:
Energy levels of such molecular orbitals have been found out experimentally by spectroscopic studies. The order of rising energy in case of the diatomic homo-nuclear molecules of first and second period of the periodic table is as shown below:
This order of energies of different molecular orbitals is valid for molecules or ions such as, H2, H2+, He2+, He2 (i.e., hypothetical), Li2, Be2 (i.e., hypothetical), B2, C2 and N2 molecules. The above energy diagram for the molecular orbitals is as shown in figure below. Though, experimental proof for oxygen and heavier diatomic molecules has shown in the above sequence of energy levels of MOs is not accurate. In case of these elements, the order of energy levels of σ2pz, π2px, and π2py is reversed that is, σ2pz has lesser energy than π2px, and π2py. Therefore, the order of rising energy of MOs for these molecules is as shown below.
Figure: Molecular orbital energy level diagram for diatomic homo-nuclear molecules of first and second period (i.e., except O2, F2 and so on.)
This order of energies of different MOs is valid for molecules or ions such as O2, O2- (i.e., super oxide ion), O22- (i.e., peroxide ion), F2 and Ne2 (i.e., hypothetical). This energy level diagram for MOs is as shown in figure below.
Figure: Molecular orbital energy level diagram for homo-nuclear diatomic molecules of O2 and other heavier elements.
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