Localized Wave Functions and the Interaction Potential between Electronic Groups
- 20 May 1974
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 32 (20) , 1093-1095
- https://doi.org/10.1103/physrevlett.32.1093
Abstract
It is shown that the Schrödinger equation for electronic wave functions can be modified so that its solutions describe a molecule as a collection of interacting atoms or other units. The interaction potential between electrons localized in different units is the weakest one possible that is consistent with the constraint that the corresponding localized wave function yield upon symmetry projection one solution to the Schrödinger equation. The binding energy of the system can be calculated directly.Keywords
This publication has 15 references indexed in Scilit:
- Multistate Kets for the Hydrogen MoleculePhysical Review A, 1973
- Approximation to the method of local orbitalsJournal of Physics B: Atomic and Molecular Physics, 1973
- Multiconfiguration Self-Consistent-Field Theory for Localized Orbitals. I. The Orbital EquationsPhysical Review A, 1972
- On the solution of the schrödinger equation in terms of wavefunctions least distorted from products of atomic wavefunctionsChemical Physics Letters, 1971
- Least distorted localized orbital self-consistent field equationsChemical Physics Letters, 1971
- Variational Scheme for Multistate KetsPhysical Review A, 1971
- New Type of Molecular Perturbation TreatmentThe Journal of Chemical Physics, 1966
- Theory of Hermitian pseudopotentialsPhysics Letters, 1966
- Orbital Theories of Electronic StructureThe Journal of Chemical Physics, 1962
- On the Solution of the Hartree-Fock Equation in Terms of Localized OrbitalsThe Journal of Chemical Physics, 1961