The suitability of barium monofluoride for laser cooling from <i>ab initio</i> study

Kang, Shun; Kuang, Fangguang; Jiang, Gang; Du, Jiguang

doi:10.1080/00268976.2015.1121294

Cited by 20 publications

(25 citation statements)

References 45 publications

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“…In case of CaF, our prediction is somewhat higher than the ligand field method calculation of Ref. [42], but of particular note is the discrepancy of almost two orders of magnitude with the predictions of Kang et al [17] for BaF. Our predicted TDM for this transition is 2.33 a.u., which is close to that of CaF and SrF, as expected.…”

Section: Static and Transition Dipole Momentscontrasting

confidence: 78%

“…The low value presented in Ref. [17] (0.04 a.u.) is appropriate for a forbidden transition, which is not the case for A 2 Π 1/2 to A 2 ∆ 3/2 ; thus, we view the present prediction as more reliable.…”

Section: Static and Transition Dipole Momentsmentioning

confidence: 78%

“…Our results reproduce very well the level ordering, the magnitude of the fine-structure splitting, and the absolute positions of the different levels as obtained from experiment. The two recent theoretical investigations of BaF used the CASSCF+MRCI approach [16,17]. The results of Ref.…”

Section: B Spectroscopic Constantsmentioning

confidence: 99%

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High accuracy theoretical investigations of CaF, SrF, and BaF and implications for laser-cooling

Hao

Pašteka

Visscher

et al. 2019

The Journal of Chemical Physics

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The NL-eEDM collaboration is building an experimental setup to search for the permanent electric dipole moment of the electron in a slow beam of cold barium fluoride molecules [Eur. Phys. J. D, 72, 197 (2018)]. Knowledge of molecular properties of BaF is thus needed to plan the measurements and in particular to determine the optimal laser-cooling scheme. Accurate and reliable theoretical predictions of these properties require incorporation of both high-order correlation and relativistic effects in the calculations. In this work theoretical investigations of the ground and the lowest excited states of BaF and its lighter homologues, CaF and SrF, are carried out in the framework of the relativistic Fock-space coupled cluster (FSCC) and multireference configuration interaction (MRCI) methods. Using the calculated molecular properties, we determine the Franck-Condon factors (FCFs) for the A 2 Π 1/2 → X 2 Σ + 1/2 transition, which was successfully used for cooling CaF and SrF and is now considered for BaF. For all three species, the FCFs are found to be highly diagonal. Calculations are also performed for the B 2 Σ + 1/2 → X 2 Σ + 1/2 transition recently exploited for laser-cooling of CaF; it is shown that this transition is not suitable for laser-cooling of BaF, due to the non-diagonal nature of the FCFs in this system. Special attention is given to the properties of the A 2 ∆ state, which in the case of BaF causes a leak channel, in contrast to CaF and SrF species where this state is energetically above the excited states used in laser-cooling. We also present the dipole moments of the ground and the excited states of the three molecules and the transition dipole moments (TDMs) between the different states. Finally, using the calculated FCFs and TDMs we determine that the A 2 Π 1/2 → X 2 Σ + 1/2 transition is suitable for transverse cooling in BaF.

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Section: Static and Transition Dipole Momentscontrasting

confidence: 78%

Section: Static and Transition Dipole Momentsmentioning

confidence: 78%

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High accuracy theoretical investigations of CaF, SrF, and BaF and implications for laser-cooling

Hao

Pašteka

Visscher

et al. 2019

The Journal of Chemical Physics

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mentioning

confidence: 99%

“…The measured lifetime values are listed with previous experimental work [15,16] and recent quantum chemistry calculations [7,10] in (Table I). The lifetimes of the excited states of BaF were calculated using the multireference configuration interaction approach in a nonrelativistic framework (NR-MRCI) [7], thus yielding the same result for the A 2 Π 1/2 and the A 2 Π 3/2 states. In a more recent investigation [10], we used relativistic MRCI, where the traditional 4-component Dirac-Coulomb (DC) Hamiltonian was replaced by the exact 2-component Hamiltonian (X2C-MRCI) [26,27].…”

mentioning

confidence: 99%

Lifetime measurements of the A 2Π1/2 and A
Aggarwal
¹
,
Marshall
²
,
Bethlem
³

et al. 2019
Phys. Rev. A

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Time resolved detection of laser induced fluorescence from pulsed excitation of electronic states in barium monofluoride (BaF) molecules has been performed in order to determine the lifetimes of the A 2 Π 1/2 and A 2 Π 3/2 states. The method permits control over experimental parameters such that systematic biases in the interpretation of the data can be controlled to below 10 −3 relative accuracy. The statistically limited values for the lifetimes of the A 2 Π 1/2 (ν = 0) and A 2 Π 3/2 (ν = 0) states are 57.1(3) ns and 47.9(7) ns, respectively. The ratio of these values is in good agreement with scaling for the different excitation energies. The investigated molecular states are of relevance for an experimental search for a permanent electric dipole moment (EDM) of the electron in BaF.

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Electronic structure with spin-orbit coupling effect of HfH molecule for laser cooling investigations

Kher,

Korek,

Alharzali

et al. 2024

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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The suitability of barium monofluoride for laser cooling from ab initio study

Cited by 20 publications

References 45 publications

High accuracy theoretical investigations of CaF, SrF, and BaF and implications for laser-cooling

High accuracy theoretical investigations of CaF, SrF, and BaF and implications for laser-cooling

Lifetime measurements of the A 2Π1/2 and A
Aggarwal
¹
,
Marshall
²
,
Bethlem
³

et al. 2019
Phys. Rev. A

Electronic structure with spin-orbit coupling effect of HfH molecule for laser cooling investigations

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The suitability of barium monofluoride for laser cooling from ab initio study

Cited by 20 publications

References 45 publications

High accuracy theoretical investigations of CaF, SrF, and BaF and implications for laser-cooling

High accuracy theoretical investigations of CaF, SrF, and BaF and implications for laser-cooling

Lifetime measurements of the A 2Π1/2 and A Aggarwal1, Marshall2, Bethlem3 et al. 2019Phys. Rev. A

Electronic structure with spin-orbit coupling effect of HfH molecule for laser cooling investigations

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About

Lifetime measurements of the A 2Π1/2 and A
Aggarwal
¹
,
Marshall
²
,
Bethlem
³

et al. 2019
Phys. Rev. A