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Ab initio study of electronic states and radiative properties of the AcF molecule. / Skripnikov, Leonid V.; Oleynichenko, Alexander V.; Zaitsevskii, Andréi; Mosyagin, Nikolai S.; Athanasakis-kaklamanakis, Michail; Au, Mia; Neyens, Gerda.

в: The Journal of Chemical Physics, Том 159, № 12, 124301, 22.09.2023.

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

Harvard

Skripnikov, LV, Oleynichenko, AV, Zaitsevskii, A, Mosyagin, NS, Athanasakis-kaklamanakis, M, Au, M & Neyens, G 2023, 'Ab initio study of electronic states and radiative properties of the AcF molecule', The Journal of Chemical Physics, Том. 159, № 12, 124301. https://doi.org/10.1063/5.0159888

APA

Skripnikov, L. V., Oleynichenko, A. V., Zaitsevskii, A., Mosyagin, N. S., Athanasakis-kaklamanakis, M., Au, M., & Neyens, G. (2023). Ab initio study of electronic states and radiative properties of the AcF molecule. The Journal of Chemical Physics, 159(12), [124301]. https://doi.org/10.1063/5.0159888

Vancouver

Skripnikov LV, Oleynichenko AV, Zaitsevskii A, Mosyagin NS, Athanasakis-kaklamanakis M, Au M и пр. Ab initio study of electronic states and radiative properties of the AcF molecule. The Journal of Chemical Physics. 2023 Сент. 22;159(12). 124301. https://doi.org/10.1063/5.0159888

Author

Skripnikov, Leonid V. ; Oleynichenko, Alexander V. ; Zaitsevskii, Andréi ; Mosyagin, Nikolai S. ; Athanasakis-kaklamanakis, Michail ; Au, Mia ; Neyens, Gerda. / Ab initio study of electronic states and radiative properties of the AcF molecule. в: The Journal of Chemical Physics. 2023 ; Том 159, № 12.

BibTeX

@article{61c1f98edaa54ed38a19a79989fc168f,
title = "Ab initio study of electronic states and radiative properties of the AcF molecule",
abstract = "Relativistic coupled-cluster calculations of the ionization potential, dissociation energy, and excited electronic states under 35,000 cm$^{-1}$ are presented for the actinium monofluoride (AcF) molecule. The ionization potential is calculated to be IP$_e=48,866$ cm$^{-1}$, and the ground state is confirmed to be a closed-shell singlet and thus strongly sensitive to the $\mathcal{T}$,$\mathcal{P}$-violating nuclear Schiff moment of the Ac nucleus. Radiative properties and transition dipole moments from the ground state are identified for several excited states, achieving an uncertainty of $\sim$450 cm$^{-1}$ for the excitation energies. For higher-lying states that are not directly accessible from the ground state, possible two-step excitation pathways are proposed. The calculated branching ratios and Franck-Condon factors are used to investigate the suitability of AcF for direct laser cooling. The lifetime of the metastable $(1)^3\Delta_1$ state, which can be used in experimental searches of the electric dipole moment of the electron, is estimated to be of order 1 ms.",
author = "Skripnikov, {Leonid V.} and Oleynichenko, {Alexander V.} and Andr{\'e}i Zaitsevskii and Mosyagin, {Nikolai S.} and Michail Athanasakis-kaklamanakis and Mia Au and Gerda Neyens",
year = "2023",
month = sep,
day = "22",
doi = "10.1063/5.0159888",
language = "English",
volume = "159",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics",
number = "12",

}

RIS

TY - JOUR

T1 - Ab initio study of electronic states and radiative properties of the AcF molecule

AU - Skripnikov, Leonid V.

AU - Oleynichenko, Alexander V.

AU - Zaitsevskii, Andréi

AU - Mosyagin, Nikolai S.

AU - Athanasakis-kaklamanakis, Michail

AU - Au, Mia

AU - Neyens, Gerda

PY - 2023/9/22

Y1 - 2023/9/22

N2 - Relativistic coupled-cluster calculations of the ionization potential, dissociation energy, and excited electronic states under 35,000 cm$^{-1}$ are presented for the actinium monofluoride (AcF) molecule. The ionization potential is calculated to be IP$_e=48,866$ cm$^{-1}$, and the ground state is confirmed to be a closed-shell singlet and thus strongly sensitive to the $\mathcal{T}$,$\mathcal{P}$-violating nuclear Schiff moment of the Ac nucleus. Radiative properties and transition dipole moments from the ground state are identified for several excited states, achieving an uncertainty of $\sim$450 cm$^{-1}$ for the excitation energies. For higher-lying states that are not directly accessible from the ground state, possible two-step excitation pathways are proposed. The calculated branching ratios and Franck-Condon factors are used to investigate the suitability of AcF for direct laser cooling. The lifetime of the metastable $(1)^3\Delta_1$ state, which can be used in experimental searches of the electric dipole moment of the electron, is estimated to be of order 1 ms.

AB - Relativistic coupled-cluster calculations of the ionization potential, dissociation energy, and excited electronic states under 35,000 cm$^{-1}$ are presented for the actinium monofluoride (AcF) molecule. The ionization potential is calculated to be IP$_e=48,866$ cm$^{-1}$, and the ground state is confirmed to be a closed-shell singlet and thus strongly sensitive to the $\mathcal{T}$,$\mathcal{P}$-violating nuclear Schiff moment of the Ac nucleus. Radiative properties and transition dipole moments from the ground state are identified for several excited states, achieving an uncertainty of $\sim$450 cm$^{-1}$ for the excitation energies. For higher-lying states that are not directly accessible from the ground state, possible two-step excitation pathways are proposed. The calculated branching ratios and Franck-Condon factors are used to investigate the suitability of AcF for direct laser cooling. The lifetime of the metastable $(1)^3\Delta_1$ state, which can be used in experimental searches of the electric dipole moment of the electron, is estimated to be of order 1 ms.

UR - http://arxiv.org/abs/2305.06932

UR - https://www.mendeley.com/catalogue/9eab0cdd-9547-3850-b2d8-80535c0eec64/

U2 - 10.1063/5.0159888

DO - 10.1063/5.0159888

M3 - Article

VL - 159

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 12

M1 - 124301

ER -

ID: 114017488