Extensive analysis of the X1Σ+g ground state of 7Li2 by laser-induced fluorescence Fourier transform spectrometry

Barakat, B.; Bacis, R.; Carrot, F.; Churassy, S.; Crozet, P.; Martin, F.; Vergès, J.

doi:10.1016/0301-0104(86)85133-3

Cited by 109 publications

(52 citation statements)

References 22 publications

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“…Having shown that the pseudopotential accurately reproduces the allelectron results, we will now use a more complete basis set [26] to generate the potential energy curves of LiH and Li 2 . The accuracy of our computations with this basis set will be directly compared with the available experimental spectroscopic data [27,28]. The accuracy of our approach will be measured by a few key quantities, such as the equilibrium interatomic distance, the dissociation energy, and the harmonic frequency.…”

Section: Resultsmentioning

confidence: 99%

“…In Li 2 the SCF bond length differs by about 3.6% from the FCIPP value, and the dissociation energy is underestimated by about 83%. The experimental values for the bond lengths are 3.015 and 5.052 bohr, for LiH [27] and Li 2 [28], respectively. The dissociation energies are 2.520 [27] and 1.060 eV [28].…”

mentioning

confidence: 89%

“…The experimental values for the bond lengths are 3.015 and 5.052 bohr, for LiH [27] and Li 2 [28], respectively. The dissociation energies are 2.520 [27] and 1.060 eV [28]. This shows that although the SCF predicts reasonably well the bond lengths, the importance of the correlation energy to accurately compute the correct dissociation energies is clear.…”

mentioning

confidence: 89%

“…To test the accuracy of the potential energy curves (PEC) we computed the vibrational spectrum of each molecule using the discrete variable representation (DVR) [31] method. We compare the results with the experimental values, which give rise to the RKR potentials of each of the molecules [27,28]. The results are shown in Table IV and in Figures 1 and 2.…”

mentioning

confidence: 94%

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Full configuration interaction pseudopotential determination of the ground‐state potential energy curves of Li₂ and LiH

Maniero

Acioli

2005

Int J of Quantum Chemistry

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ABSTRACT:A full configuration interaction (CI) with a norm-conserving pseudopotential procedure to determine potential energy surfaces is proposed. Analysis of the potentiality and the possible sources of inaccuracies of the methodology is given in terms of its application to the generation of the ground-state potential energy curves of the LiH and Li 2 molecules. The vibrational energy levels were obtained using the discrete variable representation. The agreement between our results and those from Rydberg-Klein-Ress-derived potentials is very good. The extension of this procedure to larger systems is straightforward.

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Section: Resultsmentioning

confidence: 99%

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confidence: 89%

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confidence: 89%

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confidence: 94%

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Full configuration interaction pseudopotential determination of the ground‐state potential energy curves of Li₂ and LiH

Maniero

Acioli

2005

Int J of Quantum Chemistry

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“…In this paper we use the spectroscopicallyaccurate X 1 Σ + g potential for Li 2 [44] and our previously determined ab initio X 2 Σ + potential for LiYb [45]. Both pair-wise potentials were expanded to large internuclear separation using the best-known van der Waals coefficients [50,51].…”

Section: Trimer Potential Energy Surfacementioning

confidence: 99%

Ultracold chemistry with alkali-metal–rare-earth molecules

et al. 2015

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A first principles study of the dynamics of 6 Li( 2 S)+ 6 Li 174 Yb( 2 Σ + )→ 6 Li2( 1 Σ + )+ 174 Yb( 1 S) reaction is presented at cold and ultracold temperatures. The computations involve determination and analytic fitting of a three-dimensional potential energy surface for the Li2Yb system and quantum dynamics calculations of varying complexities, ranging from exact quantum dynamics within the close-coupling scheme, to statistical quantum treatment, and universal models. It is demonstrated that the two simplified methods yield zero-temperature limiting reaction rate coefficients in reasonable agreement with the full close-coupling calculations. The effect of the three-body term in the interaction potential is explored by comparing quantum dynamics results from a pairwise potential that neglects the three-body term to that derived from the full interaction potential. Inclusion of the three-body term in the close-coupling calculations was found to reduce the limiting rate coefficients by a factor of two. The reaction exoergicity populates vibrational levels as high as v = 19 of the 6 Li2 molecule in the limit of zero collision energy. Product vibrational distributions from the close-coupling calculations reveal sensitivity to inclusion of three-body forces in the interaction potential. Overall, the results indicate that a simplified model based on the long-range potential is able to yield reliable values of the total reaction rate coefficient in the ultracold limit but a more rigorous approach based on statistical quantum or quantum close-coupling methods is desirable when product rovibrational distribution is required.

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On the electronic structure of Li2 (X1) and its changes with internuclear distance

Penotti¹

2000

Int. J. Quantum Chem.

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A compact, yet accurate, and strictly virial-compliant ab initio electronic wavefunction for ground-state Li 2 is exploited for a study of the molecule's electronic structure and electron density. Symmetry-breaking problems that emerge at the single-configuration level are solved in a multiconfigurational spin-coupled approach that enables simultaneous optimization of angularly correlated "resonating" configurations. Particular emphasis is placed on the accurate determination of the electron density's bifurcation points and of the quadrupole moment as a function of internuclear distance R. Tentative connections are drawn between the R dependence of the electron density's topological structure and quadrupole moment and that of the electronic wavefunction. Computation of the latter constitutes the first application to systems other than isolated atoms of the optimized basis set generalized multiconfiguration spin-coupled method, which entails use of nonorthogonal orbitals and Slater-type basis functions with variationally optimized exponential parameters.

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Extensive analysis of the X1Σ+g ground state of 7Li2 by laser-induced fluorescence Fourier transform spectrometry

Cited by 109 publications

References 22 publications

Full configuration interaction pseudopotential determination of the ground‐state potential energy curves of Li₂ and LiH

Full configuration interaction pseudopotential determination of the ground‐state potential energy curves of Li₂ and LiH

Ultracold chemistry with alkali-metal–rare-earth molecules

On the electronic structure of Li2 (X1) and its changes with internuclear distance

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Extensive analysis of the X1Σ+g ground state of 7Li2 by laser-induced fluorescence Fourier transform spectrometry

Cited by 109 publications

References 22 publications

Full configuration interaction pseudopotential determination of the ground‐state potential energy curves of Li2 and LiH

Full configuration interaction pseudopotential determination of the ground‐state potential energy curves of Li2 and LiH

Ultracold chemistry with alkali-metal–rare-earth molecules

On the electronic structure of Li2 (X1) and its changes with internuclear distance

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Product

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Full configuration interaction pseudopotential determination of the ground‐state potential energy curves of Li₂ and LiH

Full configuration interaction pseudopotential determination of the ground‐state potential energy curves of Li₂ and LiH