Structure, energetics, and spectroscopy of the K2+(X2Σ+g) interacting with the noble gas atoms Ar, Kr and Xe

Ghanmi, C.; Nakbi, Haifa; Al-Qarni, Hind Jahman; Alharzali, Nisrin; Berriche, H.

doi:10.1016/j.jmgm.2023.108413

Cited by 3 publications

(5 citation statements)

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“…To achieve an accurate representation of vdW systems, it is crucial to employ high-quality basis sets and correlation treatments. Just like in prior investigations (refs – and ), each surface exhibits a double minimum structure, featuring both linear and T-shaped isomers. Notably, the RCCSD(T) interaction energies for the T-shaped configurations consistently yield lower values compared to the linear ones across all studied complexes of Rg–M 2 + .…”

Section: Discussionsupporting

confidence: 65%

“…To study the spectroscopic and dynamic properties of a heterotrimer system such as Ne–Li 2 + , it is necessary to construct the potential energy surface (PES), which describes the interactions within the molecular system. In the past decade, extensive research both experimentally and theoretically has been performed to determine the ground-state PES of the Rg–M 2 + vdW complexes. − …”

Section: Introductionmentioning

confidence: 99%

“…In a similar vein, Saidi et al investigated the structure and stability of Li 2 + (Σ g +2 )-Xe n clusters (where n = 1–6) with distinct symmetry groups, employing a precise ab initio methodology based on nonempirical pseudopotentials, polarization potentials dependent on l , and analytical potential expressions for Li + Xe and Xe–Xe interactions. Following a comparable approach to that in ref , Ghanmi et al , explored the interactions of Na 2 + ( 2 Σ g + ) ( n = 1–6) and K 2 + ( 2 Σ g + ) with noble gas atoms Ar, Kr, and Xe.…”

Section: Introductionmentioning

confidence: 99%

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Potential Energy Surface and Bound States of Ne–Li₂⁺(X²Σ_g⁺) van der Waals Complex Based on Ab Initio Calculations

Mabrouk,

Dhiflaoui,

Saidi

et al. 2023

J. Phys. Chem. A

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Theoretical studies of the potential energy surface and vibrational bound states calculations were performed for the ground state of the Ne–Li2 +(X 2Σg +) van der Waals (vdW) complex. The intermolecular interactions were investigated by using an accurate monoconfigurational RCCSD(T) method and large basis sets (aug-cc-pVnZ, n = T, Q, 5), extrapolated to the complete basis set (CBS) limit. In turn, the obtained raw data from RCCSD(T)/CBS(Q5) calculations were numerically interpolated using the Morse + vdW model and the Reproducing Kernel Hilbert Space (RKHS) polynomial method to generate analytic expressions for the 2D-PES. The RKHS interpolated PES was then used to assess the bound states of the Ne–Li2 +(X 2Σg +) system through nuclear quantum calculations. By studying the aspect of the potential energy surface, the analysis sheds light on the behavior of the Ne–Li2 +(X 2Σg +) complex and its interactions between repulsive and attractive forces with other particles. By examining the vibrational states and wave functions of the system, the researchers were able to gain a better understanding of the behavior of the Ne–Li2 +(X 2Σg +) complex. The calculated radial and angular distributions for all even and odd symmetries are discussed in detail. We observe that the radial distributions exhibit a more complicated nodal structure, representing stretching vibrational behavior in the neon atom along its radial coordinate. For the highest bound states, the situation is very different, and the energies surpass the angular barrier.

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Section: Discussionsupporting

confidence: 65%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Potential Energy Surface and Bound States of Ne–Li₂⁺(X²Σ_g⁺) van der Waals Complex Based on Ab Initio Calculations

Mabrouk,

Dhiflaoui,

Saidi

et al. 2023

J. Phys. Chem. A

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“…The exceptional characteristics of rare gas atoms, combined with the growing interest in studying alkali atoms following the observation of the photo-association of cold alkali atoms and their Bose–Einstein condensation [ 4 ], have made the interaction between alkali atoms and rare gas atoms a prominent research theme in numerous studies. Notably, both experimental and theoretical works [ 4 , 11 , 12 , 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 , 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 , 29 ] have been dedicated to exploring the interaction between alkali neutral/ionic dimers and rare gas atoms. The primary focus of these studies is calculating the potential energy surfaces (PES) of dimers with a single rare gas atom.…”

Section: Introductionmentioning

confidence: 99%

“…They concluded that the modification of the PES by surrounding neon atoms indicated the strong confinement of the lowest energy states of the three cationic dimers. Saidi et al [ 18 ] explored the structure and stability of the lithium dimer with xenon atoms, while Ghanmi et al [ 25 ] performed a structural, energetic, and spectroscopic study of the potassium cationic dimer interacting with rare gas atoms, such as

, and

.…”

Section: Introductionmentioning

confidence: 99%

Structural, Spectroscopic, and Dynamic Properties of Li2+(X2∑g+) in Interaction with Krypton Atom

et al. 2023

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We report a computational study of the potential energy surface (PES) and vibrational bound states for the ground electronic state of Li2+Kr. The PES was calculated in Jacobi coordinates at the Restricted Coupled Cluster method RCCSD(T) level of calculation and using aug-cc-pVnZ (n = 4 and 5) basis sets. Afterward, this PES is extrapolated to the complete basis set (CBS) limit for correction. The obtained interaction energies were, then, interpolated numerically using the reproducing kernel Hilbert space polynomial (RKHS) approach to produce analytic expressions for the 2D-PES. The analytical PES is used to solve the nuclear Schrodinger equation to determine the bound states’ eigenvalues of Li2+Kr for a J = 0 total angular momentum configuration and to understand the effects of orientational anisotropy of the forces and the interplay between the repulsive and attractive interaction within the potential surface. In addition, the radial and angular distributions of some selected bound state levels, which lie below, around, and above the T-shaped 90° barrier well, are calculated and discussed. We note that the radial distributions clearly acquire a more complicated nodal structure and correspond to bending and stretching vibrational motions “mode” of the Kr atom along the radial coordinate, and the situation becomes very different at the highest bound states levels with energies higher than the T-shaped 90° barrier well. The shape of the distributions becomes even more complicated, with extended angular distributions and prominent differences between even and odd states.

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Ab initio study of the interaction between the charged system (FH+) and the He atom

Nakbi,

Bejaoui,

Ghanmi

et al. 2024

Journal of Quantitative Spectroscopy and Radiative Transfer

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Structure, energetics, and spectroscopy of the K2+(X2Σ+g) interacting with the noble gas atoms Ar, Kr and Xe

Cited by 3 publications

References 36 publications

Potential Energy Surface and Bound States of Ne–Li₂⁺(X²Σ_g⁺) van der Waals Complex Based on Ab Initio Calculations

Potential Energy Surface and Bound States of Ne–Li₂⁺(X²Σ_g⁺) van der Waals Complex Based on Ab Initio Calculations

Structural, Spectroscopic, and Dynamic Properties of Li2+(X2∑g+) in Interaction with Krypton Atom

Ab initio study of the interaction between the charged system (FH+) and the He atom

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Structure, energetics, and spectroscopy of the K2+(X2Σ+g) interacting with the noble gas atoms Ar, Kr and Xe

Cited by 3 publications

References 36 publications

Potential Energy Surface and Bound States of Ne–Li2+(X2Σg+) van der Waals Complex Based on Ab Initio Calculations

Potential Energy Surface and Bound States of Ne–Li2+(X2Σg+) van der Waals Complex Based on Ab Initio Calculations

Structural, Spectroscopic, and Dynamic Properties of Li2+(X2∑g+) in Interaction with Krypton Atom

Ab initio study of the interaction between the charged system (FH+) and the He atom

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Potential Energy Surface and Bound States of Ne–Li₂⁺(X²Σ_g⁺) van der Waals Complex Based on Ab Initio Calculations

Potential Energy Surface and Bound States of Ne–Li₂⁺(X²Σ_g⁺) van der Waals Complex Based on Ab Initio Calculations