dorsal/arxiv
View SchemaAccounting for Breit interaction in actinide and superheavy element compounds: 1. General remarks
| Authors | A. N. Petrov, N. S. Mosyagin, A. V. Titov, I. I. Tupitsyn |
|---|---|
| Categories | |
| ArXiv ID | physics/0311026 |
| URL | https://arxiv.org/abs/physics/0311026 |
Abstract
The incorporation of the Breit interaction in atomic and molecular calculations is discussed in the framework of four-component all-electron and two-component relativistic effective core potential (RECP)formalisms. Contributions of the Breit interaction between different core and valence shells are studied in the Dirac-Fock approximation for the uranium, plutonium, ekathallium (Z=113), ekalead (Z=114) and other heavy atoms. It is shown that the two-electron Breit effects between the valence electrons can be neglected for "chemical accuracy" (1 kcal/mol) of calculation of spectroscopic properties of systems containing superheavy elements and actinides whereas large core-core and core-valence Breit contributions can be efficiently described by one-electron RECP operators. Different versions of the generalized RECPs with the Breit interaction taken into account are constructed for uranium and plutonium and tested in comparison with the corresponding all-electron four-component calculations.
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"abstract": "The incorporation of the Breit interaction in atomic and molecular\ncalculations is discussed in the framework of four-component all-electron and\ntwo-component relativistic effective core potential (RECP)formalisms.\nContributions of the Breit interaction between different core and valence\nshells are studied in the Dirac-Fock approximation for the uranium, plutonium,\nekathallium (Z=113), ekalead (Z=114) and other heavy atoms. It is shown that\nthe two-electron Breit effects between the valence electrons can be neglected\nfor \"chemical accuracy\" (1 kcal/mol) of calculation of spectroscopic properties\nof systems containing superheavy elements and actinides whereas large core-core\nand core-valence Breit contributions can be efficiently described by\none-electron RECP operators. Different versions of the generalized RECPs with\nthe Breit interaction taken into account are constructed for uranium and\nplutonium and tested in comparison with the corresponding all-electron\nfour-component calculations.",
"arxiv_id": "physics/0311026",
"authors": [
"A. N. Petrov",
"N. S. Mosyagin",
"A. V. Titov",
"I. I. Tupitsyn"
],
"categories": [
"physics.chem-ph",
"physics.atom-ph"
],
"title": "Accounting for Breit interaction in actinide and superheavy element compounds: 1. General remarks",
"url": "https://arxiv.org/abs/physics/0311026"
},
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