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Dinov, Konstantin D.; Beck, Donald R.

doi:10.1103/physreva.53.4031

Cited by 9 publications

(7 citation statements)

References 25 publications

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“…Composition in both cases is presented rounded to the nearest percent. from U − [24] but not from Pa − [23]. Similar increases in binding in the 7s attachments have resulted in bound states as presented in Table III where none were predicted earlier, and our group had not considered attachments to the q=1 thresholds of Pa prior to the present study.…”

Section: Comparisons With Older Worksupporting

confidence: 72%

“…For example, important 7s 2 →vp 2 and 6d7s→vp 2 correlation was included using the screened hydrogenic "virtual" radial functions employed by our RCI methodology, but here we have additional 6d 2 and 6d7s correlation of 6d 3 7p 2 and 6d 2 7s7p 2 (second-order quadruple replacements relative to 6d 3 7s 2 ) which was not present in the earlier work [22]. The more complicated cases of Pa − [23] and U − [24] could not accommodate as many second-order effects in the past, and the jls 5f 3 restrictions have been particularly helpful in this new study of U − . Our predictions here have increased the EA of Pa − by 162 meV and the EA of U − by 190 meV, the latter is larger due to even fewer second-order correlation than the former, e.g.…”

Section: Comparisons With Older Workmentioning

confidence: 99%

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Valence calculations of actinide anion binding energies: All bound7pand7sattachments

O’Malley¹,

Beck²

2009

Phys. Rev. A

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Relativistic configuration-interaction calculations have been performed for anion binding energies of the entire actinide row using a corelike treatment of the 5f subshell: the same occupancy and universal jls restrictions are applied to the subshell throughout the basis of each neutral and anion calculation. We predict bound 7p attachments to all actinide ground state configurations except Fm, Md, and No. Additional anion bound states are formed by 7p attachment to excited thresholds in Pa and Lr as well as 7s attachments relative to excited open-s thresholds in Th, Pa, U, and Np. Of the 41 bound actinide anion states presented, over half are characterized here for the first time. The most unusual case is Pa − , where these ab initio calculations predict five bound anion states arising from four different configurations.

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Section: Comparisons With Older Worksupporting

confidence: 72%

Section: Comparisons With Older Workmentioning

confidence: 99%

Valence calculations of actinide anion binding energies: All bound7pand7sattachments

O’Malley¹,

Beck²

2009

Phys. Rev. A

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“…In (Msezane & Felfli, 2018a;Felfli & Msezane, 2018b) the presence of the ground and the metastable negative ion formation in low-energy electron scattering from many fullerenes (C 20 to C 240 ) have already been investigated through the TCSs calculations. For the actinide atoms Pa and U it has been concluded recently from preliminary results (Felfli & Msezane, 2018a) that the existing calculations incorrectly identified the BEs of their excited anions with the EAs (Dinov & Beck, 1996Guo & Whitehead, 1989). Here our calculated ground and metastable states TCSs for the very complicated structurally actinide atoms Th, Pa, U, Np and Pu will demonstrate and clarify the assertion.…”

Section: Introductionsupporting

confidence: 63%

“…For a better understanding and appreciation of the comparison between our Regge pole calculated anionic BEs and the RCI calculated EAs for the actinide atoms displayed in Table 1, it is important to clarify the meaning of the EAs in the RCI calculations. In the works of Beck and collaborators (Dinov & Beck, 1996Datta & Beck, 1994;O'Malley & Beck, 2009) the EAs of the actinide atoms were generally defined in terms of the attachment of a 7p electron to the neutral actinide atoms forming stable negative ions. Consequently, the meaning of the EAs in the calculations of Beck and collaborators (Dinov & Beck, 1996Datta & Beck, 1994;O'Malley & Beck, 2009) is strictly in this context.…”

Section: Comparison Between Our Anionic Bes and Existing Theoretical mentioning

confidence: 99%

“…In the works of Beck and collaborators (Dinov & Beck, 1996Datta & Beck, 1994;O'Malley & Beck, 2009) the EAs of the actinide atoms were generally defined in terms of the attachment of a 7p electron to the neutral actinide atoms forming stable negative ions. Consequently, the meaning of the EAs in the calculations of Beck and collaborators (Dinov & Beck, 1996Datta & Beck, 1994;O'Malley & Beck, 2009) is strictly in this context. In our Regge pole calculated TCSs for the actinide and other complex heavy systems we obtained from the energy positions of the various very sharp peaks in the TCSs, representing negative ion formation, the anionic BEs.…”

Section: Comparison Between Our Anionic Bes and Existing Theoretical mentioning

confidence: 99%

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Negative Ion Formation in Low-Energy Electron Collisions with the Actinide Atoms Th, Pa, U, Np and Pu

Felfli¹,

Msezane²

2019

APR

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Here we investigate ground and metastable negative ion formation in low-energy electron collisions with the actinide atoms Th, Pa, U, Np and Pu through the elastic total cross sections (TCSs) calculations. For these atoms, the presence of two or more open d-and f-subshell electrons presents a formidable computational task for conventional theoretical methods, making it difficult to interpret the calculated results. Our robust Regge pole methodology which embeds the crucial electron correlations and the vital core-polarization interaction is used for the calculations. These are the major physical effects mostly responsible for stable negative ion formation in low-energy electron scattering from complex heavy systems. We find that the TCSs are characterized generally by Ramsauer-Townsend minima, shape resonances and dramatically sharp resonances manifesting ground and metastable negative ion formation during the collisions. The extracted from the ground states TCSs anionic binding energies (BEs) are found to be 3.09eV, 2.98eV, 3.03eV, 3.06eV and 3.25eV for Th, Pa, U, Np and Pu, respectively. Interestingly, an additional polarization-induced metastable TCS with anionic BE value of 1.22eV is generated in Pu due to the size effect. We also found that our excited states anionic BEs for several of these atoms compare well with the existing theoretical electron affinities including those calculated using the relativistic configuration-interaction method. We conclude that the existing theoretical calculations tend to identify incorrectly the BEs of the resultant excited anionic states with the electron affinities of the investigated actinide atoms; this demonstrates the great need for experimental verification and unambiguous determination of their electron affinities.

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Relativistic Configuration Interaction Calculations for Lanthanide and Actinide Anions

Beck

O’Malley

Pan

2015

Computational Methods in Lanthanide and Actinide Chemistry

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Electron affinity of Pa by 7pattachment and hyperfine structure constants forPa−

Cited by 9 publications

References 25 publications

Valence calculations of actinide anion binding energies: All bound7pand7sattachments

Valence calculations of actinide anion binding energies: All bound7pand7sattachments

Negative Ion Formation in Low-Energy Electron Collisions with the Actinide Atoms Th, Pa, U, Np and Pu

Relativistic Configuration Interaction Calculations for Lanthanide and Actinide Anions

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