A new general methodology for deriving effective Hamiltonians for atoms and molecules. Application to the transferability of atomic potentials in the hydrocarbon series
- 1 January 1980
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 72 (1) , 453-463
- https://doi.org/10.1063/1.438872
Abstract
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.Keywords
This publication has 13 references indexed in Scilit:
- A new general methodology for deriving transferable atomic potentials in moleculesThe Journal of Chemical Physics, 1979
- Optimization of parameters for an effective hamiltonianChemical Physics Letters, 1979
- The linear combination of localized orbitals methods (LCLO) for polymersTheoretical Chemistry Accounts, 1977
- Non-empirical pseudopotentials for molecular calculationsMolecular Physics, 1977
- The electronic structure of molecules by a many-body approach. I. Ionization potentials and one-electron properties of benzeneThe Journal of Chemical Physics, 1976
- Simulated ab initio molecular orbital technique. II. Benzenoid aromatic hydrocarbonsJournal of the American Chemical Society, 1975
- Effective hamiltoniansMolecular Physics, 1975
- Degenerate perturbation theoryThe Journal of Chemical Physics, 1974
- Simulated ab initio molecular orbital technique I. MethodJournal of the American Chemical Society, 1973
- Extension d'une formule de Lagrange à des problèmes de valeurs propresNuclear Physics, 1960