BibTex format
@article{Athanasakis-Kaklamanakis:2025:10.1038/s41467-025-55977-w,
author = {Athanasakis-Kaklamanakis, M and Wilkins, SG and Skripnikov, LV and Koszorús, Á and Breier, AA and Ahmad, O and Au, M and Bai, SW and Beloevi, I and Berbalk, J and Berger, R and Bernerd, C and Bissell, ML and Borschevsky, A and Brinson, A and Chrysalidis, K and Cocolios, TE and de, Groote RP and Dorne, A and Fajardo-Zambrano, CM and Field, RW and Flanagan, KT and Franchoo, S and Garcia, Ruiz RF and Gaul, K and Geldhof, S and Giesen, TF and Hanstorp, D and Heinke, R and Imgram, P and Isaev, TA and Kyuberis, AA and Kujanpää, S and Lalanne, L and Lassègues, P and Lim, J and Liu, YC and Lynch, KM and McGlone, A and Mei, WC and Neyens, G and Nichols, M and Nies, L and Pateka, LF and Perrett, HA and Raggio, A and Reilly, JR and Rothe, S and Smets, E and Udrescu, S-M and van, den Borne B and Wang, Q and Warbinek, J and Wessolek, J and Yang, XF and Zülch, C},
doi = {10.1038/s41467-025-55977-w},
journal = {Nat Commun},
title = {Electron correlation and relativistic effects in the excited states of radium monofluoride.},
url = {http://dx.doi.org/10.1038/s41467-025-55977-w},
volume = {16},
year = {2025}
}
RIS format (EndNote, RefMan)
TY - JOUR
AB - Highly accurate and precise electronic structure calculations of heavy radioactive atoms and their molecules are important for several research areas, including chemical, nuclear, and particle physics. Ab initio quantum chemistry can elucidate structural details in these systems that emerge from the interplay of relativistic and electron correlation effects, but the large number of electrons complicates the calculations, and the scarcity of experiments prevents insightful theory-experiment comparisons. Here we report the spectroscopy of the 14 lowest excited electronic states in the radioactive molecule radium monofluoride (RaF), which is proposed as a sensitive probe for searches of new physics. The observed excitation energies are compared with state-of-the-art relativistic Fock-space coupled cluster calculations, which achieve an agreement of ≥99.64% (within ~12 meV) with experiment for all states. Guided by theory, a firm assignment of the angular momentum and term symbol is made for 10 states and a tentative assignment for 4 states. The role of high-order electron correlation and quantum electrodynamics effects in the excitation energies is studied and found to be important for all states.
AU - Athanasakis-Kaklamanakis,M
AU - Wilkins,SG
AU - Skripnikov,LV
AU - Koszorús,Á
AU - Breier,AA
AU - Ahmad,O
AU - Au,M
AU - Bai,SW
AU - Beloevi,I
AU - Berbalk,J
AU - Berger,R
AU - Bernerd,C
AU - Bissell,ML
AU - Borschevsky,A
AU - Brinson,A
AU - Chrysalidis,K
AU - Cocolios,TE
AU - de,Groote RP
AU - Dorne,A
AU - Fajardo-Zambrano,CM
AU - Field,RW
AU - Flanagan,KT
AU - Franchoo,S
AU - Garcia,Ruiz RF
AU - Gaul,K
AU - Geldhof,S
AU - Giesen,TF
AU - Hanstorp,D
AU - Heinke,R
AU - Imgram,P
AU - Isaev,TA
AU - Kyuberis,AA
AU - Kujanpää,S
AU - Lalanne,L
AU - Lassègues,P
AU - Lim,J
AU - Liu,YC
AU - Lynch,KM
AU - McGlone,A
AU - Mei,WC
AU - Neyens,G
AU - Nichols,M
AU - Nies,L
AU - Pateka,LF
AU - Perrett,HA
AU - Raggio,A
AU - Reilly,JR
AU - Rothe,S
AU - Smets,E
AU - Udrescu,S-M
AU - van,den Borne B
AU - Wang,Q
AU - Warbinek,J
AU - Wessolek,J
AU - Yang,XF
AU - Zülch,C
DO - 10.1038/s41467-025-55977-w
PY - 2025///
TI - Electron correlation and relativistic effects in the excited states of radium monofluoride.
T2 - Nat Commun
UR - http://dx.doi.org/10.1038/s41467-025-55977-w
UR - https://www.ncbi.nlm.nih.gov/pubmed/40032837
VL - 16
ER -