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Author Eliav, E. ♦ Kaldor, U. ♦ Ishikawa, Y.
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword ATOMIC AND MOLECULAR PHYSICS ♦ CATIONS ♦ IONIZATION POTENTIAL ♦ MULTICHARGED IONS ♦ EXCITATION ♦ PRASEODYMIUM IONS ♦ URANIUM IONS ♦ CALCULATION METHODS ♦ DIRAC EQUATION ♦ ELECTRONIC STRUCTURE ♦ FINE STRUCTURE ♦ FOCK REPRESENTATION ♦ CHARGED PARTICLES ♦ DIFFERENTIAL EQUATIONS ♦ ENERGY-LEVEL TRANSITIONS ♦ EQUATIONS ♦ IONS ♦ PARTIAL DIFFERENTIAL EQUATIONS ♦ WAVE EQUATIONS 664100* -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
Abstract The relativistic Fock-space coupled-cluster method for the direct calculation of ionization potentials and excitation energies (including fine structure) is applied to the 4[ital f][sup 2] levels of Pr[sup +3] and the 5[ital f][sup 2] levels of U[sup +4]. The no-pair Dirac-Coulomb-Breit Hamiltonian is taken as the starting point. Correlation is treated by the coupled-cluster singles-and-doubles approximation, which includes single and double virtual excitations in a self-consistent manner, incorporating therefore the effects of the Coulomb and Breit interactions to all orders in these excitations. Extensive basis sets of kinetically balanced four-component Gaussian spinors are used to span the atomic orbitals. All levels appear in correct order. The average error of the excitation energies with the best basis is 222 cm[sup [minus]1] for Pr[sup +3] and 114 cm[sup [minus]1] for U[sup +4]. Fine-structure splittings are obtained with even better accuracy.
ISSN 10502947
Educational Use Research
Learning Resource Type Article
Publisher Date 1995-01-01
Publisher Place United States
Journal Physical Review A
Volume Number 51
Issue Number 1


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