The Dirac equation in the algebraic approximation. II. Extended basis set calculations for hydrogenic atoms
- 14 April 1984
- journal article
- Published by IOP Publishing in Journal of Physics B: Atomic and Molecular Physics
- Vol. 17 (7) , 1201-1209
- https://doi.org/10.1088/0022-3700/17/7/009
Abstract
For pt.I see ibid., vol.17, p.L45 (1984b). The solution of the Dirac equation for hydrogen-like atoms within the algebraic approximation, that is, by using a finite basis set, is considered. It is shown that by making an appropriate choice of basis functions the problem which has been termed 'variational collapse' can be avoided. Applications using a systematic sequence of even-tempered basis sets are presented and convergence of the calculated energies within the algebraic approximation to the exact energies with increasing size of basis set is investigated.Keywords
This publication has 12 references indexed in Scilit:
- Matrix representation of operator productsJournal of Physics B: Atomic and Molecular Physics, 1984
- Basis set expansion of the dirac operator without variational collapseInternational Journal of Quantum Chemistry, 1984
- The Dirac equation in the algebraic approximation. I. Criteria for the choice of basis functions and minimum basis set calculations for hydrogenic atomsJournal of Physics B: Atomic and Molecular Physics, 1984
- Conditions for convergence of variational solutions of Dirac's equation in a finite basisPhysical Review A, 1982
- Relativistic effects on R e and D e in AgH and AuH from all-electron Dirac–Hartree–Fock calculationsThe Journal of Chemical Physics, 1982
- Application of discrete-basis-set methods to the Dirac equationPhysical Review A, 1981
- Relativistic self-consistent-field methods for molecules. II. A single-determinant Dirac–Fock self-consistent-field method for closed-shell polyatomic moleculesThe Journal of Chemical Physics, 1980
- Relativistic self-consistent-field methods for molecules. I. Dirac–Fock multiconfiguration self-consistent-field theory for molecules and a single-determinant Dirac–Fock self-consistent-field method for closed-shell linear moleculesThe Journal of Chemical Physics, 1980
- Self-Consistent Field Theory for Open Shells of Electronic SystemsReviews of Modern Physics, 1960
- New Developments in Molecular Orbital TheoryReviews of Modern Physics, 1951