Ab initio study of the low-lying electronic states of YbCl molecule including spin-obit effects

Chmaisani, Wael; Korek, Mahmoud

doi:10.1016/j.jqsrt.2018.05.024

Cited by 5 publications

(4 citation statements)

References 38 publications

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“…These spectroscopic constants are in very good agreement with the parameters available in the literature. This agreement can also be ensured upon comparison with our previously published work using the same calculation method [42][43][44][45].…”

Section: Discussionsupporting

confidence: 61%

Theoretical electronic structure with rovibrational calculations of the alkali chloride molecules XCl (X = Li, Na, K, Rb, Cs)

et al. 2019

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The adiabatic potential energy curves and the static dipole moment curves of the low-lying singlet and triplet electronic states in the representation 2s+1Λ(+/−) of the five alkali chloride molecules (LiCl, NaCl, KCl, RbCl and CsCl) have been investigated via ab initio calculations using the state averaged complete active space self consistent field followed by the Multi-reference single and double configuration interaction method with Davidson correction CASSCF/(MRCI + Q). For the molecules under consideration, the spectroscopic constants Te, Re, ωe and Be, the dipole moment μe, and the dissociation energy De have been calculated for the bound states along with the percentage ionic character fionic around the equilibrium position of the ground state. Moreover, the transition dipole moment curves of the X1∑+–(2)1∑+ and X1∑+–(1)1Π transitions have been investigated for the five alkali chloride molecules. A rovibrational calculation was carried out using the canonical functions approach in order to determine the rovibrational constants Ev, Bv and Dv and the abscissas of the turning points Rmin and Rmax for the investigated bound states.

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Section: Discussionsupporting

confidence: 61%

Theoretical electronic structure with rovibrational calculations of the alkali chloride molecules XCl (X = Li, Na, K, Rb, Cs)

et al. 2019

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“…This approach can yield quite accurate spin-orbit coupled states, but results are particularly sensitive to the number of spin-free states serving as a basis for the SOCI step. [40][41][42][43][44][45][46] An alternative is to include SOC already at the mean-field level, and use fully SO-coupled molecular spinors to construct the correlated wave functions. 47 This can be done with four-component Hamiltonians, as done for the ground 1 and excited states 6,37,48,49 of YbF, or with more computationally efficient two-component Hamiltonians based on the eXact 2-Component (X2C) approach, [50][51][52][53][54][55][56][57] in which a transformation to decouple the positive and negative energy states of the Dirac Hamiltonian can be carried out in matrix form, yielding the same positive energy spectrum as the original 4-component Hamiltonian.…”

Section: -11 and References Therein)mentioning

confidence: 99%

Electronic spectra of ytterbium fluoride from relativistic electronic structure calculations

Pototschnig

Visscher

Gomes

2021

Phys. Chem. Chem. Phys.

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“…Such a lack of information has motivated us to thoroughly investigate the electronic structure of the low-lying states of the ytterbium monobromide molecule, using ab initio quantum chemistry calculations. This study also comes as a continuation to our previous publication, dealing with the spectroscopic properties of YbX molecules with X: F, Cl, Br, and I.…”

Section: Introductionmentioning

confidence: 65%

Electronic Structure Calculations with the Spin Orbit Effect of the Low-Lying Electronic States of the YbBr Molecule

et al. 2019

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This work presents an electronic structure study employing multireference configuration interaction MRCI calculations with Davidson correction (+Q) of the ytterbium monobromide YbBr molecule. Adiabatic potential energy curves (PECs), dipole moment curves, and spectroscopic constants (such as Re, ωe, Be, De, Te, and μe) of the low-lying bound electronic states are determined. The ionic character of the YbBr molecule at the equilibrium position is also discussed. With spin–orbit effects, 30 low-lying states in Ω = 1/2, 3/2, 5/2, 7/2 representation are probed. The electronic transition dipole moment is calculated between the investigated states and then used to determine transition coefficients, for example, the Einstein coefficient of spontaneous emission Aij and emission oscillator strength fij. Vibrational parameters such as Eν, Bν, Dν, Rmin, and Rmax of the low vibrational levels of different bound states in both Λ and Ω representations are also calculated. Upon calculating the Franck–Condon factors, they are found to be perfectly diagonal between three couples of low-lying excited states. Vibrational Einstein coefficients and radiative lifetimes are computed as well for the lowest vibrational transitions. Most of the data reported in this work are presented here for the first time in the literature. Very good accordance is obtained in comparison with the previously reported constants by means of experimental methods.

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Ab initio study of the low-lying electronic states of YbCl molecule including spin-obit effects

Cited by 5 publications

References 38 publications

Theoretical electronic structure with rovibrational calculations of the alkali chloride molecules XCl (X = Li, Na, K, Rb, Cs)

Theoretical electronic structure with rovibrational calculations of the alkali chloride molecules XCl (X = Li, Na, K, Rb, Cs)

Electronic spectra of ytterbium fluoride from relativistic electronic structure calculations

Electronic Structure Calculations with the Spin Orbit Effect of the Low-Lying Electronic States of the YbBr Molecule

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