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

作者：G. Nicolas, Ph. Durand · 发表于：The Journal of Chemical Physics · 年份：1980 · DOI：10.1063/1.438872 · 被引用次数：137 · 研究领域：Advanced Chemical Physics Studies、Atomic and Molecular Physics、Advanced Physical and Chemical Molecular Interactions

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.