Energy-adjusted ab initio pseudopotentials for the rare earth elements
Journal Article
·
· J. Chem. Phys.; (United States)
Nonrelativistic and quasirelativistic energy-adjusted ab initio pseudopotentials substituting the 1s--3d core orbitals with corresponding spin--orbit operators for the rare earth elements Ce through Yb have been generated. Excitation and ionization energies from numerical pseudopotential calculations differ by less than 0.1 eV from corresponding numerical all--electron results. The pseudopotentials for Ce have been tested in molecular calculations for the /sup 3/Phi ground state of CeO. The derived spectroscopic constants from quasirelativistic pseudopotential CI(SD) calculations including Davidson's correction (R/sub e/ = 1.827 A, D/sub e/ = 6.95 eV, ..omega../sub e/ = 834 cm/sup -1/) are in good agreement with experimental values (R/sub e/ = 1.820 A, D/sub e/ = 8.19 eV, ..omega../sub e/ = 862 cm/sup -1/).
- Research Organization:
- Institut f uer Theoretische Chemie, Universitaet Stuttgart, Pfaffenwaldring 55, D-7000 Stuttgart 80, West Germany
- OSTI ID:
- 6795092
- Journal Information:
- J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 90:3; ISSN JCPSA
- Country of Publication:
- United States
- Language:
- English
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