Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations
- 1 August 1985
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 32 (2) , 756-763
- https://doi.org/10.1103/physreva.32.756
Abstract
The no-pair equation with free-particle projection operators proposed by Sucher is employed for linear combination of atomic orbital calculations on one-electron atoms and a self-consistent-field configuration-interaction calculation of the ground-state energy and the spin-orbit splitting of the bromine atom. A matrix technique used for the representation of the required operators is discussed. Comparison of the results with Dirac-Hartree-Fock calculations shows that no-pair Hamiltonians furnish a convenient approximation for introducing relativistic effects in atomic and molecular structure calculations.Keywords
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