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Small-core multiconfiguration-Dirac–Hartree–Fock-adjusted pseudopotentials for post- d main group elements: Application to PbH and PbO
Abstract
Relativistic pseudopotentials (PPs) of the energy-consistent variety have been generated for the post-d group 13–15 elements, by adjustment to multiconfiguration Dirac–Hartree–Fock data based on the Dirac–Coulomb–Breit Hamiltonian. The outer-core (n−1)spd shells are explicitly treated together with the nsp valence shell, with these PPs, and the implications of the small-core choice are discussed by comparison to a corresponding large-core PP, in the case of Pb. Results from valence ab initio one- and two-component calculations using both PPs are presented for the fine-structure splitting of the ns2np2 ground-state configuration of the Pb atom, and for spectroscopic constants of PbH (X 2Π1/2, 2Π3/2) and PbO (X 1Σ+). In addition, a combination of small-core and large-core PPs has been explored in spin-free-state shifted calculations for the above molecules.
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Cited by
Grimme, S., Antony, J., Ehrlich, S., & Krieg, H. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3382344 · Cited by 59,686
Weigend, F., & Ahlrichs, R. (2005) · Physical Chemistry Chemical Physics · doi:10.1039/b508541a · Cited by 30,598
Peterson, K. A., & Puzzarini, C. (2005) · Theoretical Chemistry Accounts · doi:10.1007/s00214-005-0681-9 · Cited by 1,158
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Metadata
- Authors
- Metz, B., Stoll, H., & Dolg, M.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2000-08-15
- Volume
- 113
- Issue
- 7
- Pages
- 2563-2569
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2051245001
- Cited by
- 1,166
- References
- 0
- FWCI
- 7.11
- Type
- journal article
- Language
- en
- Open access
- closed
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- Metz, B., Stoll, H., & Dolg, M. (2000). Small-core multiconfiguration-Dirac–Hartree–Fock-adjusted pseudopotentials for post- d main group elements: Application to PbH and PbO. The Journal of Chemical Physics. https://doi.org/10.1063/1.1305880
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