Electric dipole moments generated by nuclear Schiff moment interactions: A reassessment of the atoms ${}^{129}\mathrm{Xe}$ and ${}^{199}\mathrm{Hg}$ and the molecule ${}^{205}\mathrm{TlF}$

Autor: Mickaël Hubert, Timo Fleig

Publikováno v: Physical Review A
Physical Review A, 2022, 106 (2), pp.022817. ⟨10.1103/PhysRevA.106.022817⟩

International audience; We present relativistic many-body calculations of atomic and molecular Schiff-moment interaction constants including interelectron correlation effects using atomic Gaussian basis sets specifically optimized for the Schiff inte

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0e681dbcde3cb2a1f43ed16a52c586d7
https://hal.science/hal-03618646

Investigation of Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic Molecules

Autor: Hans Jørgen Aa. Jensen, Erik D. Hedegård, Mickaël Hubert

Publikováno v: Hubert, M, Hedegård, E D & Jensen, H J A 2016, ' Investigation of Multiconfigurational Short-Range Density Functional Theory for Electronic Excitations in Organic Molecules ', Journal of Chemical Theory and Computation, vol. 12, no. 5, pp. 2203-2213 . https://doi.org/10.1021/acs.jctc.5b01141

Computational methods that can accurately and effectively predict all types of electronic excitations for any molecular system are missing in the toolbox of the computational chemist. Although various Kohn–Sham density-functional methods (KS-DFT) f

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::be93c5b5f23ed4b73e85b47448c42871
https://portal.findresearcher.sdu.dk/da/publications/3369145e-702d-439a-be98-021b79166f26