Accurate ab initio calculations of RaF electronic structure appeal to more laser-spectroscopical measurements

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Accurate ab initio calculations of RaF electronic structure appeal to more laser-spectroscopical measurements. / Zaitsevskii, Andrei; Skripnikov, Leonid V.; Mosyagin, Nikolai S.; Isaev, Timur; Berger, Robert; Breier, Alexander A.; Giesen, Thomas F.

в: Journal of Chemical Physics, Том 156, № 4, 044306, 28.01.2022.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

BibTeX

@article{aab52c8325e443c3bf914911868a628c,

title = "Accurate ab initio calculations of RaF electronic structure appeal to more laser-spectroscopical measurements",

abstract = "Recently, a breakthrough has been achieved in laser-spectroscopic studies of short-lived radioactive compounds with the first measurements of the radium monofluoride molecule (RaF) UV/vis spectra. We report results from high-accuracy ab initio calculations of the RaF electronic structure for ground and low-lying excited electronic states. Two different methods agree excellently with experimental excitation energies from the electronic ground state to the (2)Pi(1/2) and (2)Pi(3/2) states, but lead consistently and unambiguously to deviations from experimental-based adiabatic transition energy estimates for the (2)Sigma(1/2) excited electronic state, and show that more measurements are needed to clarify spectroscopic assignment of the (2)Delta state.",

keywords = "RELATIVISTIC COUPLED-CLUSTER, BASIS-SETS",

author = "Andrei Zaitsevskii and Skripnikov, {Leonid V.} and Mosyagin, {Nikolai S.} and Timur Isaev and Robert Berger and Breier, {Alexander A.} and Giesen, {Thomas F.}",

note = "Publisher Copyright: {\textcopyright} 2022 Author(s).",

year = "2022",

month = jan,

day = "28",

doi = "10.1063/5.0079618",

language = "English",

volume = "156",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "4",

}

RIS

TY - JOUR

T1 - Accurate ab initio calculations of RaF electronic structure appeal to more laser-spectroscopical measurements

AU - Zaitsevskii, Andrei

AU - Skripnikov, Leonid V.

AU - Mosyagin, Nikolai S.

AU - Isaev, Timur

AU - Berger, Robert

AU - Breier, Alexander A.

AU - Giesen, Thomas F.

PY - 2022/1/28

Y1 - 2022/1/28

N2 - Recently, a breakthrough has been achieved in laser-spectroscopic studies of short-lived radioactive compounds with the first measurements of the radium monofluoride molecule (RaF) UV/vis spectra. We report results from high-accuracy ab initio calculations of the RaF electronic structure for ground and low-lying excited electronic states. Two different methods agree excellently with experimental excitation energies from the electronic ground state to the (2)Pi(1/2) and (2)Pi(3/2) states, but lead consistently and unambiguously to deviations from experimental-based adiabatic transition energy estimates for the (2)Sigma(1/2) excited electronic state, and show that more measurements are needed to clarify spectroscopic assignment of the (2)Delta state.

AB - Recently, a breakthrough has been achieved in laser-spectroscopic studies of short-lived radioactive compounds with the first measurements of the radium monofluoride molecule (RaF) UV/vis spectra. We report results from high-accuracy ab initio calculations of the RaF electronic structure for ground and low-lying excited electronic states. Two different methods agree excellently with experimental excitation energies from the electronic ground state to the (2)Pi(1/2) and (2)Pi(3/2) states, but lead consistently and unambiguously to deviations from experimental-based adiabatic transition energy estimates for the (2)Sigma(1/2) excited electronic state, and show that more measurements are needed to clarify spectroscopic assignment of the (2)Delta state.

KW - RELATIVISTIC COUPLED-CLUSTER

KW - BASIS-SETS

UR - http://www.scopus.com/inward/record.url?scp=85123972908&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/994ed0b7-d76b-3812-871f-762c17220d77/

U2 - 10.1063/5.0079618

DO - 10.1063/5.0079618

M3 - Article

C2 - 35105071

AN - SCOPUS:85123972908

VL - 156

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 4

M1 - 044306

ER -

ID: 92516116