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The Effect of Correlation on Spectra of the Lanthanides: Pr3+ Froese Fischer, Charlotte; Gaigalas, Gediminas
Abstract
The effect of correlation on the spectra of lanthanide ions has been investigated using variational methods based on multiconfiguration Dirac–Hartree–Fock (MCDHF) theory. Results from several computational models are reported for Pr³⁺. The first assumes an inactive Cd-like 4d¹⁰ core with valence electrons in 4f²5s²5p⁶ subshells. Additional models extend correlation to include core effects. It is shown that, with such models, the difference between computed energy levels and those from observed data increases with the energy of the level, suggesting that correlation among outer electrons should also be based on the correlated core of excited configuration state functions (CSFs). Some M1 transition probabilities are reported for the most accurate model and compared with predictions obtained from semi-empirical methods.
Item Metadata
| Title |
The Effect of Correlation on Spectra of the Lanthanides: Pr3+
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| Creator | |
| Publisher |
Multidisciplinary Digital Publishing Institute
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| Date Issued |
2018-02-25
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| Description |
The effect of correlation on the spectra of lanthanide ions has been investigated using variational methods based on multiconfiguration Dirac–Hartree–Fock (MCDHF) theory. Results from several computational models are reported for Pr³⁺. The first assumes an inactive Cd-like 4d¹⁰ core with valence electrons in 4f²5s²5p⁶ subshells. Additional models extend correlation to include core effects. It is shown that, with such models, the difference between computed energy levels and those from observed data increases with the energy of the level, suggesting that correlation among outer electrons should also be based on the correlated core of excited configuration state functions (CSFs). Some M1 transition probabilities are reported for the most accurate model and compared with predictions obtained from semi-empirical methods.
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| Subject | |
| Genre | |
| Type | |
| Language |
eng
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| Date Available |
2019-06-27
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| Provider |
Vancouver : University of British Columbia Library
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| Rights |
CC BY 4.0
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| DOI |
10.14288/1.0379654
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| URI | |
| Affiliation | |
| Citation |
Atoms 6 (1): 8 (2018)
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| Publisher DOI |
10.3390/atoms6010008
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| Peer Review Status |
Reviewed
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| Scholarly Level |
Faculty
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| Rights URI | |
| Aggregated Source Repository |
DSpace
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Item Citations and Data
Rights
CC BY 4.0