Overlap integral

The overlap integral  is a measure of the extent of overlap of an orbital  of an atom with the orbital of another atom .

The diagram above depicts the graphs of  and  for points along the internuclear axis  of two orbitals. With regard to the two graphs of , is the continuous sum of the product of the wavefunctions and at each .

if the wavefunctions overlap and  if the wavefunctions do not overlap. This implies that if , bonding does not occur between the atoms because the orbitals of the two atoms are too far apart. Therefore,  not only provides a quantitative measure of the extent of overlap of an orbital  of an atom  with the orbital  of another atom , but an indication of whether bonding is possible.

Group theory is often employed to determine if the overlap integral between two wavefunctions is necessarily zero without having to compute the integral algebraically.


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