A new general methodology for deriving effective Hamiltonians for atoms and molecules. Application to the transferability of atomic potentials in the hydrocarbon series

A new general methodology for deriving, from first principles, effective Hamiltonians by Fourier techniques is presented. The Fock operator is shown to be a particular one-electron effective Hamiltonian. Other one-electron effective Hamiltonians are suggested. The methodology is applied to a first study of the transferability of atomic potentials in the hydrocarbon series.