A benchmark study of Li2+, Li2−, LiH+ and LiH−: Quantum Monte-Carlo and coupled-cluster computations

Nasiri, Saeed; Zahedi, Mansour

doi:10.1016/j.comptc.2017.05.015

Cited by 10 publications

(8 citation statements)

References 61 publications

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“…The resulting scattering lengths a g and a u of the X 2 + g and A 2 + u states, respectively, are both computed to be positive with a g a u . Our results are consistent with previous studies on the X 2 + g and A 2 + u PECs [27,[29][30][31][32][33][34][35]. A convergence criterion is developed to bound the range of uncertainty within which the values of the scattering lengths, a g and a u , are constrained.…”

Section: Introductionsupporting

confidence: 88%

Interaction potentials and ultracold scattering cross sections for the Li+7–Li7 ion-atom system

Pandey

Niranjan²,

Joshi³

et al. 2020

Phys. Rev. A

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We calculate the isotope-independent Li + -Li potential energy curves for the electronic ground and first excited states. The scattering phase shifts and total scattering cross section for the 7 Li + -7 Li collision are calculated, with an emphasis on the ultralow-energy domain down to the s-wave regime. The effect of physically motivated alterations on the calculated potential energy curves is used to determine the bound of accuracy of the low-energy scattering parameters for the ion-atom system. It is found that the scattering length for the A 2 + u state, a u = 1325a 0 , is positive and has well-constrained bounds. For the X 2 + g state, the scattering length, a g = 20 465a 0 , has a large magnitude, as it is sensitive to the restrained change of the potential, due to the presence of a vibrational state in the vicinity of the dissociation limit.

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Section: Introductionsupporting

confidence: 88%

Interaction potentials and ultracold scattering cross sections for the Li+7–Li7 ion-atom system

Pandey

Niranjan²,

Joshi³

et al. 2020

Phys. Rev. A

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“…The resulting scattering lengths a g and a u of the X 2 Σ + g and A 2 Σ + u states, respectively, are both computed to be positive with a g ≫ a u . Our results are consistent with previous studies on the X 2 Σ + g and A 2 Σ + u PECs [27,[29][30][31][32][33][34][35]. A convergence criterion is developed to bound the range of uncertainty within which the values of scattering lengths, a g and a u , are constrained.…”

Section: Introductionsupporting

confidence: 88%

Interaction potentials and ultracold scattering cross sections for the $^7$Li$^+$-$^7$Li ion-atom system

Pandey,

Niranjan,

Joshi

et al. 2020

Preprint

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We calculate the isotope independent Li + -Li potential energy curves for the electronic ground and first excited states. Scattering phase shifts and total scattering cross section for the 7 Li + -7 Li collision are calculated with emphasis on the ultra-low energy domain down to the s-wave regime. The effect of physically motivated alterations on the calculated potential energy curves is used to determine the bound of accuracy of the low-energy scattering parameters for the ion-atom system. It is found that the scattering length for the A 2 Σ + u state, au = 1325 a0, is positive and has wellconstrained bounds. For the X 2 Σ + g state, the scattering length, ag = 20465 a0 has a large magnitude as it is sensitive to the restrained change of the potential, due to the presence of a vibrational state in the vicinity of the dissociation limit.

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“…61 and Nasiri et al,62 both of which agree well with the experimental value for R e , 3.11 Å 25. The much earlier RHF calculations of Henderson et al1 with a large Slater basis set yielded a D e of 28.6 kcal/mol and an R e of 3.14 Å, in good agreement with the current results.…”

supporting

confidence: 85%

Electronic structure of Li_1,2,3^+,0,– and nature of the bonding in Li_2,3^+,0,–

Dunning,

2023

J Comput Chem

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The current study of the small lithium molecules Li2+,0,− and Li3+,0,− focuses on the nature of the bonding in these molecules as well as their structures and energetics (bond energies, ionization energies, and electron affinities). Valence CASSCF (2s,2p) calculations incorporate nondynamical electron correlation in the calculations, while the corresponding multireference configuration interaction and coupled cluster calculations incorporate dynamical electron correlation. Treatment of nondynamical correlation is critical for properly describing the Li2,3+,0,− molecules as well as the Li− anion with dynamical correlation, in general, only fine‐tuning the predictions. All lithium molecules and ions are bound, with the Li3+ and Li2+ ions being the most strongly bound, followed by Li3−, Li2, Li2− and Li3. The minimum energy structures of Li3+,0,− are, respectively, an equilateral triangle, an isosceles triangle, and a linear structure. The results of SCGVB calculations are analyzed to obtain insights into the nature of the bonding in these molecules. An important finding of this work is that interstitial orbitals, a concept first put forward by McAdon and Goddard in 1985, play an essential role in the bonding of all lithium molecules considered here except for Li2. The interstitial orbitals found in the Li3+,0 molecules likely give rise to the non‐nuclear attractors/maxima observed in these molecules.

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A benchmark study of Li2+, Li2−, LiH+ and LiH−: Quantum Monte-Carlo and coupled-cluster computations

Cited by 10 publications

References 61 publications

Interaction potentials and ultracold scattering cross sections for the Li+7–Li7 ion-atom system

Interaction potentials and ultracold scattering cross sections for the Li+7–Li7 ion-atom system

Interaction potentials and ultracold scattering cross sections for the $^7$Li$^+$-$^7$Li ion-atom system

Electronic structure of Li_1,2,3^+,0,– and nature of the bonding in Li_2,3^+,0,–

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A benchmark study of Li2+, Li2−, LiH+ and LiH−: Quantum Monte-Carlo and coupled-cluster computations

Cited by 10 publications

References 61 publications

Interaction potentials and ultracold scattering cross sections for the Li+7–Li7 ion-atom system

Interaction potentials and ultracold scattering cross sections for the Li+7–Li7 ion-atom system

Interaction potentials and ultracold scattering cross sections for the $^7$Li$^+$-$^7$Li ion-atom system

Electronic structure of Li1,2,3+,0,– and nature of the bonding in Li2,3+,0,–

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Product

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Electronic structure of Li_1,2,3^+,0,– and nature of the bonding in Li_2,3^+,0,–