Coalescence Conditions as Constraints in Open-Shell SCF Theory
- 15 December 1967
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 47 (12) , 4907-4909
- https://doi.org/10.1063/1.1701737
Abstract
The general coalescence conditions of Pack and Byers Brown are applied to the special case of electron—nucleus coalescence for SCF orbitals in atoms and molecules. Integral coalescence conditions are derived and then used to construct constraints for the variation of the orbitals. The constrained variation leads to new pseudo‐eigenvalue equations, which may be solved by combining the methods of parametrization and perturbation.Keywords
This publication has 12 references indexed in Scilit:
- Perturbation Theory of Constraints: Application to a Lithium Hydride CalculationThe Journal of Chemical Physics, 1966
- Constrained-Variation Method in Molecular Quantum Mechanics. Comparison of Different ApproachesThe Journal of Chemical Physics, 1966
- Perturbation Theory of the Constrained Variational Method in Molecular Quantum MechanicsThe Journal of Chemical Physics, 1966
- Self-consistent-field theory for one-electron propertiesTheoretical Chemistry Accounts, 1966
- Constrained-Variation Method in Molecular Quantum Mechanics. Application to Lithium HydrideThe Journal of Chemical Physics, 1965
- Charge Densities in AtomsThe Journal of Chemical Physics, 1963
- Self-Consistent Field Theory for Open Shells of Electronic SystemsReviews of Modern Physics, 1960
- Correlated Orbitals for the Ground State of the Hydrogen MoleculeReviews of Modern Physics, 1960
- On the eigenfunctions of many‐particle systems in quantum mechanicsCommunications on Pure and Applied Mathematics, 1957
- New Developments in Molecular Orbital TheoryReviews of Modern Physics, 1951