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Accurate determination of the enhancement factor X for the nuclear Schiff moment in (TlF)-Tl-205 molecule based on the four-component relativistic coupled-cluster theory
Department of Chemistry, Graduate School of Science, Tokyo Metropolitan University, Tokyo, Japan.
Tokyo Metropolitan Univ, Grad Sch Sci, Dept Chem, Tokyo, Japan..
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).
Department of Chemistry, Graduate School of Science, Tokyo Metropolitan University, Tokyo, Japan.
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2020 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 118, no 23, article id e1767814Article in journal (Refereed) Published
Abstract [en]

Studies of parity (P) and time-reversal (T) symmetry violations using molecules are important and attractive because they are complementary to the high-energy tests of physics beyond the Standard Model of elementary particles. The focus of our present work is to surpass the current accuracies of the quantity X, an enhancement factor for the nuclear Schiff moment (Q), and the nucleon electric dipole moments for the (TlF)-Tl-205 molecule. We obtain X = 6856 a.u. using a relativistic coupled-cluster singles and doubles and perturbative triples (CCSD(T)) approach. This new value of X improves the upper limits for Q and the proton EDM by about ten percent over the previous ones. [GRAPHICS] .

Place, publisher, year, edition, pages
Taylor & Francis, 2020. Vol. 118, no 23, article id e1767814
Keywords [en]
Schiff moment, relativistic quantum chemistry, coupled cluster, EDM, diatomic molecule
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:mau:diva-17717DOI: 10.1080/00268976.2020.1767814ISI: 000538906800001Scopus ID: 2-s2.0-85085877702OAI: oai:DiVA.org:mau-17717DiVA, id: diva2:1453984
Available from: 2020-07-14 Created: 2020-07-14 Last updated: 2024-06-17Bibliographically approved

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Ekman, Jörgen

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