Ab initio calculations on potential energy curves and radiative lifetimes for the band systems A2Π–X2Σ+ of magnesium monohalides MgX (X=F, Cl, Br, I)

Wu, Dingming; Tan, Bin; Qin, Jiu-ying; Wan, Huijun; Xie, Ai-Gen; Yan, Bing; Ding, Dajun

doi:10.1016/j.saa.2015.05.097

Cited by 15 publications

(3 citation statements)

References 37 publications

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“…Our calculated values of the equilibrium bond length R e of the ground state X 2 Σ + are relatively consistent with the theoretical data in the literature where the relative differences are as follows: 0.1% 43 ≤ Δ R e / R e ≤ 1.2%, 40 0.3% 42,44 ≤ Δ R e / R e ≤ 0.9%, 46 and 0.5% 42 ≤ Δ R e / R e ≤ 1.5% 46 for MgCl, MgBr, and MgI, respectively. Also, they are in accordance with the experimental data with average relative differences Δ R e / R e = 0.2% for MgCl and Δ R e / R e = 1.0% for MgBr.…”

Section: Results and Discussionsupporting

confidence: 90%

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Electronic Structure with Rovibrational Calculations of the Magnesium Monohalides MgX and Their Cations MgX⁺ (X = Cl, Br, and I)

2019

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Alkaline-earth monohalides are popular compounds that are used in various applications. Little is known, however, in terms of electronic structure, about their cations and their low-lying electronic states. We present in this work electronic structure ab-initio calculations based on multireference configuration interaction plus Davidson correction of three magnesium monohalides and their cations (MgCl, MgBr, MgI, MgCl+, MgBr+, and MgI+). We determine the spectroscopic constants Te, Re, ωe, Be, and αe and the dissociation energies De for their bound states. Additionally, we investigate their vibrational properties by calculating the vibrational eigenvalue Ev, the rotational constant Bv, and the centrifugal distortion constant Dv. We additionally study the electric charge distribution of several states by determining their permanent dipole moment and transition dipole moment curves. Finally, we calculate the Franck–Condon factors and the radiative lifetimes as precursors for laser cooling experiments.

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Section: Results and Discussionsupporting

confidence: 90%

“…The first few low-lying excited electronics states of the molecules MgCl, MgBr, and MgI have already been examined. − A study on the MgCl + molecule has already been published; however, it only considered the two low-lying singlet states of the molecule. MgBr + and MgI + remain uninvestigated until now.…”

Section: Introductionmentioning

confidence: 99%

Electronic Structure with Rovibrational Calculations of the Magnesium Monohalides MgX and Their Cations MgX⁺ (X = Cl, Br, and I)

2019

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“…Parlant et al [18] analyzed the SOC splits of A 2 Π state. Our previ-ous report [20] investigated radiative transition probabilities of A 2 Π-X 2 Σ + transition by employing the MRCI + Q method. Recently, Wan et al [4] utilized MRCI method to calculate the potential energy curves of X 2 Σ + , A 2 Π, and 2 2 Π of MgCl, and the laser cooling mechanism based on A 2 Π-X 2 Σ + transition was discussed.…”

Section: Introductionmentioning

confidence: 99%

Configuration interaction calculations on the spectroscopic and transition properties of magnesium chloride

Wu¹,

Lin²,

Xie

et al. 2018

Chinese Phys. B

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The potential energy curves (PECs) of 14 Λ-S states for magnesium chloride (MgCl) have been calculated by using multi-reference configuration interaction method with Davidson correction (MRCI + Q). The core-valence correlation (CV), scalar relativistic effect, and spin-orbit coupling (SOC) effect are considered in the electronic structure computations. The spectroscopic constants of X 2 Σ + and A 2 Π states have been obtained, which are in good agreement with the existing theoretical and experimental results. Furthermore, other higher electronic states are also characterized. The permanent dipole moments (PDMs) of Λ-S states and the spinorbit (SO) matrix elements between Λ-S states are also computed. The results indicate that the abrupt changes of PDMs and the SO matrix elements are attributed to the avoided crossing between the states with the same symmetry. The SOC effect is taken into account with Breit-Pauli operator, which makes the 14 Λ-S states split into 30 Ω states, and leads to a double-well potential of the Ω = (3)1/2 state. The energy splitting for the A 2 Π is calculated to be 53.61 cm −1 and in good agreement with the experimental result 54.47 cm −1 . The transition dipole moments (TDMs), Franck-Condon factors (FCFs), and the corresponding radiative lifetimes of the selected transitions from excited Ω states to the ground state X 2 Σ + 1/2 have been reported. The computed radiative lifetimes τ ν of low-lying excites Ω states are all on the order of 10 ns. Finally, the feasibility of laser cooling of MgCl molecule has been analyzed.

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The missing halide: Millimeter-wave spectroscopy of the MgI radical (X 2Σ+)

Kilchenstein

Halfen

Ziurys

2017

Journal of Molecular Spectroscopy

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Ab initio calculations on potential energy curves and radiative lifetimes for the band systems A2Π–X2Σ+ of magnesium monohalides MgX (X=F, Cl, Br, I)

Cited by 15 publications

References 37 publications

Electronic Structure with Rovibrational Calculations of the Magnesium Monohalides MgX and Their Cations MgX⁺ (X = Cl, Br, and I)

Electronic Structure with Rovibrational Calculations of the Magnesium Monohalides MgX and Their Cations MgX⁺ (X = Cl, Br, and I)

Configuration interaction calculations on the spectroscopic and transition properties of magnesium chloride

The missing halide: Millimeter-wave spectroscopy of the MgI radical (X 2Σ+)

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Ab initio calculations on potential energy curves and radiative lifetimes for the band systems A2Π–X2Σ+ of magnesium monohalides MgX (X=F, Cl, Br, I)

Cited by 15 publications

References 37 publications

Electronic Structure with Rovibrational Calculations of the Magnesium Monohalides MgX and Their Cations MgX+ (X = Cl, Br, and I)

Electronic Structure with Rovibrational Calculations of the Magnesium Monohalides MgX and Their Cations MgX+ (X = Cl, Br, and I)

Configuration interaction calculations on the spectroscopic and transition properties of magnesium chloride

The missing halide: Millimeter-wave spectroscopy of the MgI radical (X 2Σ+)

Contact Info

Product

Resources

About

Electronic Structure with Rovibrational Calculations of the Magnesium Monohalides MgX and Their Cations MgX⁺ (X = Cl, Br, and I)

Electronic Structure with Rovibrational Calculations of the Magnesium Monohalides MgX and Their Cations MgX⁺ (X = Cl, Br, and I)