Electronic structure and spectra of the RbHe van der Waals system including spin orbit interaction

Dhiflaoui, J.; Béjaoui, Mohamed; Berriche, H.

doi:10.1140/epjd/e2017-70576-1

Cited by 7 publications

(13 citation statements)

References 60 publications

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“…As can be seen from Figs 1 and 2, the B state potential has a singularity in the form of an inflection or even a local minimum located approximately in the same region of the internuclear distance where the maximum of the difference potential (B, X) is located. This feature has been discussed many times before [6][7][8][9][10]. The deviation from a smooth increase in the repulsion energy with decreasing internuclear distance is based on the configurational interaction of the B state with higher-lying states of the same symmetry ( 2 + in the case of a diatomic RbAr molecule).…”

Section: Resultsmentioning

confidence: 91%

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Ab Initio Study of the Interaction Potentials of CF-=SUB=-4-=/SUB=-, CH-=SUB=-4-=/SUB=-, SiF-=SUB=-4-=/SUB=- and SiH-=SUB=-4-=/SUB=- Molecules with the Rb Atom in the Ground and Electronically Excited States

Алексеев

2022

Optics and Spectroscopy

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The potentials of the electronic states of RbXY4 molecules, XY4 = CF4, CH4, SiF4 and SiH4, correlating with the ground 5s 2S1/2 and excited 5p ^2P1/2,3/2 states of the Rb atom are studied using the methods of ab initio quantum chemistry. The calculations are performed by the SCF method of the full active space of orbitals, taking into account dynamic electronic correlations and spin-orbital interaction. It is established that the character of the interaction in the A and A' states, correlating respectively with the lower and upper states of the Rb (5p ^2P1/2,3/2) doublet and corresponding to the perpendicular orientation of the Rb p-orbital relative to the Rb-X axis, differ significantly (attraction or repulsion) for different XY4 molecules, which is explained by the difference in the charge distribution in the XY4 molecules. In order to evaluate the accuracy of the calculation results for RbXY4 molecules, similar calculations are performed for the diatomic RbAr molecule using different basis sets. It is found that, as compared with the A and A' states, the potential of the repulsive B state, which correlates with the upper state of the doublet and corresponds to the orientation of the Rb p-orbital along the Rb-X axis, is significantly more sensitive to the size of the basis set which is due to the accuracy of accounting for the configuration interaction with states that correlate with the Rb (6s ^2S1/2) and Rb (4d ^2D3/2,5/2) states and other states of the Rb atom lying above Rb (5p ^2P1/2,3/2). Keywords: alkali metals, excited states, carbon tetrafluoride, quantum chemistry, ab initio calculations.

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Section: Resultsmentioning

confidence: 91%

“…This article also discusses the results of calculations for the diatomic RbAr molecule. The electronic structure of RbAr and other RbRg molecules (Rgan atom of an inert gas) has been repeatedly studied earlier using quantum chemistry methods [6][7][8][9][10]. Compared to RbXY 4 , RbAr calculations are much less time consuming.…”

Section: Introductionmentioning

confidence: 99%

Ab Initio Study of the Interaction Potentials of CF-=SUB=-4-=/SUB=-, CH-=SUB=-4-=/SUB=-, SiF-=SUB=-4-=/SUB=- and SiH-=SUB=-4-=/SUB=- Molecules with the Rb Atom in the Ground and Electronically Excited States

Алексеев

2022

Optics and Spectroscopy

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“…Interactions of alkali metal atoms with rare gas atoms are of great importance in several areas of physics and chemistry. These interactions have been investigated experimentally − and theoretically − for many years and for many systems. In fact, they are considered as model systems for van der Waals molecules.…”

Section: Introductionmentioning

confidence: 99%

“…Theoretically, there are several calculations − of the interactions between the alkali atoms with noble gas atoms. The M( 2 S) + Rg pairs (M = alkali; Rg = rare gas) were investigated by Baylis using pseudopotential method and spin–orbit coupling.…”

Section: Introductionmentioning

confidence: 99%

“…Goll et al studied the M–Rg (M = Li, Na, K, Rb, and Cs; Rg = Ar, Kr, and Xe) systems using the short-range gradient-corrected density functional method combined with long-range coupled-cluster methods (CCSD, CCSD(T)). More recently, the van der Waals systems involving alkali and alkaline-earth atoms interacting with rare gas atoms have been investigated by our group − using a one-electron pseudopotential approach, large Gaussian basis sets, and full configuration interaction.…”

Section: Introductionmentioning

confidence: 99%

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Spectroscopic Properties of the Alkali–Krypton Diatomic M–Kr (M = Rb, Cs, and Fr) van der Waals Systems Including the Spin–Orbit Coupling

2023

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Using an ab initio approach based on pseudopotential technique, pair potential approach, core polarization potentials, and large Gaussian basis sets, we investigate interaction of heavy alkali−krypton diatomic M−Kr (M = Rb, Cs, and Fr) van der Waals dimers. In this context, the core−core interactions for M + − Kr (M = Rb, Cs, and Fr) are calculated at coupled-cluster single and double excitation (CCSD) level and included in the total potential energy. Therefore, the potential energy curves are performed for 14 electronic states: eight of 2 Σ + symmetry, four of 2 Π symmetry, and two of 2 Δ symmetry. Furthermore, for each M−Kr dimer, the spin−orbit coupling has been considered for the B 2 Σ + , A 2 Π, 3 2 Σ + , 2 2 Π, 5 2 Σ + , 3 2 Π, and 1 2 Δ states. In addition, the transition dipole moment has been determined, including the spin−orbit effect using the rotational matrix issued from the spin−orbit potential energy calculations.

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Quantum Study of Helium Clusters Doped with Electronically Excited Li, Na, K and Rb Atoms

Dell’Angelo

2020

Advances in Quantum Systems in Chemistry, Physics, and Biology

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Electronic structure and spectra of the RbHe van der Waals system including spin orbit interaction

Cited by 7 publications

References 60 publications

Ab Initio Study of the Interaction Potentials of CF-=SUB=-4-=/SUB=-, CH-=SUB=-4-=/SUB=-, SiF-=SUB=-4-=/SUB=- and SiH-=SUB=-4-=/SUB=- Molecules with the Rb Atom in the Ground and Electronically Excited States

Ab Initio Study of the Interaction Potentials of CF-=SUB=-4-=/SUB=-, CH-=SUB=-4-=/SUB=-, SiF-=SUB=-4-=/SUB=- and SiH-=SUB=-4-=/SUB=- Molecules with the Rb Atom in the Ground and Electronically Excited States

Spectroscopic Properties of the Alkali–Krypton Diatomic M–Kr (M = Rb, Cs, and Fr) van der Waals Systems Including the Spin–Orbit Coupling

Quantum Study of Helium Clusters Doped with Electronically Excited Li, Na, K and Rb Atoms

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