Conditions for the Combination of Atomic Orbitals
The formation of molecular orbitals through the linear combination of atomic orbitals (LCAO) is governed by specific conditions that must be fulfilled:
-
Energy Levels: The atomic orbitals participating in the combination must possess the same or nearly the same energy. For instance, a 1s orbital can combine effectively with another 1s orbital but not with a 2s orbital due to their significant energy difference.
-
Symmetry: The orbitals must exhibit the same symmetry concerning the molecular axis. For example, if the z-axis is designated as the molecular axis, a 2pz orbital from one atom can combine with a 2pz orbital from another atom; however, it cannot combine with 2px or 2py orbitals, as they differ in symmetry.
-
Extent of Overlap: The atomic orbitals involved must overlap to a maximum extent. This overlap is crucial because greater overlap results in a higher electron probability density between the atomic nuclei, which strengthens the bonding interaction.
Understanding these conditions not only aids in grasping the basics of molecular orbital theory but also highlights why certain atomic orbitals combine while others do not. This knowledge is fundamental in predicting the behavior of molecules during chemical reactions.