Maximum bond order hybrid orbitals - I. Theoretical method

Based on the simplified calculation scheme of the maximum bond order principle and the basic idea of the maximum overlap symmetry orbital method, a simple procedure is suggested for constructing systematically the bonding hybrid orbitals, called "maximum bond order hybrid orbitals", for a given molecule from the first-order density matrix obtained from a molecular orbital calculation. As an example, the proposed procedure is performed for some typical small molecules by use of the density matrix obtained from CNDO/2 calculation. It is shown that the bonding hybrid orbitals constructed by using the procedure are extremely close to those by using the natural hybrid orbital procedure and in good agreement with chemical intuition, and that the proposed procedure can be performed more easily than the natural hybrid orbital procedure and can given simultaneously the values of the maximum bond order for all bonds in molecules.