Relativistic Hartree–Fock and Dirac–Fock atomic structure calculations in Fr-like ions Ra+, Ac2+, Th3+and U5+

Biémont, Émile; Fivet, V.; Quinet, Pascal

doi:10.1088/0953-4075/37/20/013

Cited by 18 publications

(42 citation statements)

References 17 publications

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“…It was also verified that, for the levels at 13 715.85, 13 999.38, 16 688.54, 17 081.45 and 20 715.71 cm −1 , the magnetic dipole (M1) and electric quadrupole (E2) contributions were negligible. For Ra II, a comparison between our oscillator strengths and previous results was already presented in our recent paper related to Fr-like ions (Biémont et al 2004). In that paper, we pointed out that our multiplet f -values were 25% lower than the results obtained for the 7s-7p transition by Sen & Puri (1989b) using the quasi-relativistic local spin density functional approach.…”

Section: Radiative Rates and Lifetimessupporting

confidence: 75%

“…In one recent work (Biémont et al 2004), oscillator strengths were computed for the first ions along the francium isoelectronic sequence, including Ra II, using the pseudorelativistic Hartree-Fock and the fully relativistic Dirac-Fock methods.…”

Section: Available Atomic Datamentioning

confidence: 99%

“…The physical HFR+CPOL model used here was exactly the same as the one described in our previous paper related to Fr-like ions Ra II, Ac III, Th IV and U VI (Biémont et al 2004). In this model, all the ns, np, nd, nf, ng and nh configurations up to n = 12 were included while core-polarization corrections were considered with α d = 18.62 a 3 0 and r c = 2.07 a 0 .…”

Section: Ra IImentioning

confidence: 99%

See 2 more Smart Citations

Atomic data for radioactive elements Ra I, Ra II, Ac I and Ac II and application to their detection in HD 101065 and HR 465

Quinet

Argante²,

Fivet³

et al. 2007

A&A

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Radiative data for transitions of astrophysical interest in radioactive elements Ra I, Ra II, Ac I and Ac II have been computed using a semi-empirical relativistic Hartree-Fock approach including core polarization effects. Most of the oscillator strengths reported in the present paper are new. A possible detection of radium (Ra II) and actinium (Ac II) in the spectrum of the stars HD 101065 and HR 465 is examined and discussed.

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Section: Radiative Rates and Lifetimessupporting

confidence: 75%

Section: Available Atomic Datamentioning

confidence: 99%

Section: Ra IImentioning

confidence: 99%

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Atomic data for radioactive elements Ra I, Ra II, Ac I and Ac II and application to their detection in HD 101065 and HR 465

Quinet

Argante²,

Fivet³

et al. 2007

A&A

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show abstract

“…Francium-like ions have a rather simple atomic structure with one outer electron moving in the resultant field of the nucleus and the 86 inner electrons. This represented therefore a very good opportunity to check both the relativistic and core-valence correlation effects by comparing the results obtained with the HFR + CPOL + CPEN and MCDF approaches [167].…”

Section: Seventh Row Elements and Actinidesmentioning

confidence: 99%

Overview of recent advances performed in the study of atomic structures and radiative processes for the lowest ionization stages of heavy elements

Quinet

2017

Can. J. Phys.

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During the past 20 years, part of our work has been focused on the study of the atomic structure and the determination of radiative parameters in neutral and slightly ionized heavy atoms (Z ≥ 37). These elements attracted little previous interest because of the complexity of their electronic structures, the poor knowledge of their spectra, and the difficulty to perform experimental measurements. They present, however, great interest in the development of other scientific areas, such as astrophysics and plasma physics. In this paper, we give an overview of the recent progress performed by the group of Atomic Physics and Astrophysics at Mons University (Belgium) in the theoretical modelling and the experimental analysis of such heavy elements. We also discuss some applications of the atomic data obtained in our work for the interpretation of the spectra observed from astrophysical and laboratory plasmas.Key words: atomic data, oscillator strengths, radiative transition probabilities, heavy elements.Résumé : Durant les 20 dernières années, une partie de notre travail a été focalisée sur l'étude de la structure atomique et la détermination des paramètres radiatifs dans les atomes lourds neutres et faiblement ionisés (Z ≥ 37). Ces éléments avaient attiré peu d'intérêt auparavant à cause de la complexité de leurs structures électroniques, du manque de connaissance de leurs spectres et de la difficulté à réaliser des mesures expérimentales. Ils présentent cependant un grand intérêt pour le développe-ment d'autres domaines scientifiques comme l'astrophysique et la physique des plasmas. Dans cet article, nous présentons un aperçu général des progrès récents réalisés par le groupe de Physique Atomique et Astrophysique de l'Université de Mons (Belgique) dans la modélisation et l'analyse expérimentale de tels éléments lourds. Nous discutons également quelques applications des données atomiques obtenues dans notre travail pour l'interprétation des spectres observés à partir de plasmas astrophysiques et de laboratoire.Mots-clés : ions lourds, données atomiques, temps de vie radiatifs, forces d'oscillateur, probabilités de transition.

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“…A search through the literature reveals surprisingly few computational studies of atomic uranium species. A brief summary of more recent calculations include predictions of the second through fourth ionization potential of neutral uranium was performed by Cao and Dolg [28], a Dirac-Hartree Fock investigation of dipole radiative parameters for uranium VI [15] Using the experimental measurements, as well as the theoretical results found in the calculations described above, an accurate assessment of the theoretical method can be performed and be used to guide the choice of ab initio methods, and active spaces.…”

Section: Uranium Ion Calculationsmentioning

confidence: 99%

Spectroscopy and Kinetics of U02 Fuel Oxidation Hydrolysis and Radiolysis: Applications to Radioactive Waste Management

Burggraf¹,

Beck²

2007

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An accurate and efficient hybrid Density Functional Theory (DFT) and Multireference Configuration Interaction (MRCI) model for computing electronic excitation energies in atoms and molecules was developed. The utility of a hybrid method becomes apparent when ground and excited states of large molecules, clusters of molecules, or even moderately sized molecules containing heavy element atoms are desired. In the case of large systems of lighter elements, the hybrid method brings to bear the numerical efficiency of the DFT method in computing the electron-electron dynamic correlation, while including non-dynamical electronic correlation via the Con- v After the scaling parameters were determined using the training suite of atoms and molecules, the method was applied to carbon monoxide, boron fluoride, the bromine atom, the uranium 5+ and 4+ ions, and the uranyl (UO 2+ 2 ) ion. In all cases, the correct ordering of ground and excited states was obtained using the DFT/MRCI model. In CO, a reduction in overall error of 26% with respect to Time Dependent Density Functional Theory (TDDFT) was observed over 6 ground and excited states.A reduction in overall error of 42% with respect to TDDFT was observed in 5 ground and excited states of BF, while an accuracy with respect to experiment of 11-22% for electronic excitation energies for the first excited states of the bromine atom and uranium 5+ and 4+ ions was observed.

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Relativistic Hartree–Fock and Dirac–Fock atomic structure calculations in Fr-like ions Ra⁺, Ac²⁺, Th³⁺and U⁵⁺

Cited by 18 publications

References 17 publications

Atomic data for radioactive elements Ra I, Ra II, Ac I and Ac II and application to their detection in HD 101065 and HR 465

Atomic data for radioactive elements Ra I, Ra II, Ac I and Ac II and application to their detection in HD 101065 and HR 465

Overview of recent advances performed in the study of atomic structures and radiative processes for the lowest ionization stages of heavy elements

Spectroscopy and Kinetics of U02 Fuel Oxidation Hydrolysis and Radiolysis: Applications to Radioactive Waste Management

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