Molecular Orbitals
- generally, MOs are expressed as linear combinations of atomic orbitals [LCAO], the sum of atomic orbitals centered on each nucleus
- the accuracy of the representation of the true molecular orbital as an LCAO increases with the sice of the basis set
- basis saet is the number of atomic orbitals employed in the approximation
- basic features of LCAO MOs:
- MOs are formed from all the valence orbitals, but do not refer to the number of electrons that are to be accommodated
- Natomic orbitals overlap to from Nmolecular orbitals
- for a given set of contributing atomic orbitals, the greater the number of interatomic nodes, the greater the energy
- the appropriate number of electrons is accomodated in accord with the rules of the building up principle
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