A theoretical study of the excited electronic states of AlF

So, Suk Ping; Richards, W. Graham

doi:10.1088/0022-3700/7/14/021

Cited by 36 publications

(12 citation statements)

References 10 publications

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“…60 Yet despite this, and rather like the situation with AlH, there has been relatively little ab initio work on the AlF radical. [61][62][63] The last major survey of the excited electronic states 19 concentrated on determining the potential minima and spectroscopic constants of the known bound electronic states. These CASSCF/MRCI calculations using suggested a revision to the accepted spectroscopic assignments by predicting the d 3 P state lies below e 3 D. Relevant to our study was a calculation of the Einstein A-coefficients and vibrational lifetimes of the A 1 P ' X 1 S + transition.…”

Section: (B) Alf Radicalmentioning

confidence: 99%

Electronic states and spin-forbidden cooling transitions of AlH and AlF

Wells

Lane

2011

Phys. Chem. Chem. Phys.

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The feasibility of laser cooling AlH and AlF is investigated using ab initio quantum chemistry. All the electronic states corresponding to the ground and lowest two excited states of the Al atom are calculated using multi-reference configuration interaction (MRCI) and the large AV6Z basis set for AlH. The smaller AVQZ basis set is used to calculate the valence electronic states of AlF. Theoretical Franck-Condon factors are determined for the A(1)Π→ X(1)Σ(+) transitions in both radicals and found to agree with the highly diagonal factors found experimentally, suggesting computational chemistry is an effective method for screening suitable laser cooling candidates. AlH does not appear to have a transition quite as diagonal as that in SrF (which has been laser cooled) but the A(1)Π→ X(1)Σ(+) transition transition of AlF is a strong candidate for cooling with just a single laser, though the cooling frequency is deep in the UV. Furthermore, the a(3)Π→ X(1)Σ(+) transitions are also strongly diagonal and in AlF is a practical method for obtaining very low final temperatures around 3 μK.

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Section: (B) Alf Radicalmentioning

confidence: 99%

Electronic states and spin-forbidden cooling transitions of AlH and AlF

Wells

Lane

2011

Phys. Chem. Chem. Phys.

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“…In theory, So and Richards et al made ab initio Hartree-Fock calculations toward some states of AlF, such as X 1 Σ + , A 1 Π, D 1 ∆ etc. [15] Murty [12] discussed the calculation of FC factors, which are crucial to the exploration of the electronic transition moment. Joshi et al [16] evaluated the Franck-Condon factors (FCFs) of the A-X system.…”

Section: Introductionmentioning

confidence: 99%

Theoretical study on the transition properties of AlF

Zhang¹,

Ji²,

Ru³

et al. 2022

Chinese Phys. B

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Potential energy curves of the X1Σ+ and A1Π states of the AlF molecule are studied through the combination of the multi-reference configuration interaction (MRCI) approach and Davidson corrections (MRCI+Q). The AWCV5Z basis set is employed in the calculations. The transition dipole moments (TDMs) of the A1Π ↔ X1Σ+ transition are explored based on the AWCV5Z basis set and (4, 2, 2, 0) active space. The Schrödinger equation is solved via the LEVEL 8.2 program, and the vibrational levels and rotational constants of the X1Σ+ and A1Π states are calculated. It is shown that the AlF molecule has high diagonal Franck–Condon factors (f 00 = 0.9949 and f 11 = 0.9854) and large Einstein coefficients for the transition of A1Π (ν′ = 0) ↔ X1Σ+ (ν″ = 0). In addition, the radiative lifetimes of the vibrational levels are close to 10−9 s for the A1Π state. The line intensities of the A1Σ (ν′ = 4 – 15) ↔ X1Σ+ (ν″ = 0) transitions are also calculated. The calculated TDMs and transition probabilities in this work are credible and provide some guidance for the study of similar transitions, particularly for exploring interstellar space.

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“…Moreover, 26 AlF was the first radioactive molecule to be discovered in space [6]. AlF has been the subject of theoretical studies using ab initio quantum chemistry to determine radiative lifetimes, dipole moments and potential energy curves for its electronic states [7][8][9][10]. Precise spectroscopic parameters for AlF are useful for future astrophysical observations and new spectroscopic studies of electronic states can serve as a benchmark for quantum chemistry calculations.…”

Section: Introductionmentioning

confidence: 99%

Characterisation of the b³Σ⁺, v = 0 state and its interaction with the A¹Π state in aluminium monofluoride

et al. 2020

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Recently, we determined the detailed energy level structure of the X 1 + , A 1 and a 3 states of AlF that are relevant to laser cooling and trapping experiments [Truppe et al., Phys. Rev. A. 100 (5), 052513 (2019)]. Here, we investigate the b 3 + , v = 0 state of the AlF molecule. A rotationally resolved (1 + 2)-REMPI spectrum of the b 3 + , v = 0 ← a 3 , v = 0 band is presented and the lifetime of the b 3 + , v = 0 state is measured to be 190(2) ns. Hyperfine-resolved, laser-induced fluorescence spectra of the b 3 + , v = 0 ← X 1 + , v = 1 and the b 3 + , v = 0 ← a 3 , v = 0 bands are recorded to determine fine-and hyperfine structure parameters. The interaction between the b 3 + , v = 0 and the nearby A 1 state is studied and the magnitude of the spin-orbit coupling between the two electronic states is derived using three independent methods to give a consistent value of 10(1) cm −1. The triplet character of the A state causes an A → a loss from the main A−X laser cooling cycle below the 10 −6 level.

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A theoretical study of the excited electronic states of AlF

Cited by 36 publications

References 10 publications

Electronic states and spin-forbidden cooling transitions of AlH and AlF

Electronic states and spin-forbidden cooling transitions of AlH and AlF

Theoretical study on the transition properties of AlF

Characterisation of the b³Σ⁺, v = 0 state and its interaction with the A¹Π state in aluminium monofluoride

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A theoretical study of the excited electronic states of AlF

Cited by 36 publications

References 10 publications

Electronic states and spin-forbidden cooling transitions of AlH and AlF

Electronic states and spin-forbidden cooling transitions of AlH and AlF

Theoretical study on the transition properties of AlF

Characterisation of the b3Σ+, v = 0 state and its interaction with the A1Π state in aluminium monofluoride

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Characterisation of the b³Σ⁺, v = 0 state and its interaction with the A¹Π state in aluminium monofluoride