The interatomic potential for the X<sup>1</sup>Sigma state of ArLi<sup>+</sup>

Ahmadi, Gelavizh; Røeggen, I.

doi:10.1088/0953-4075/27/23/007

Cited by 23 publications

(19 citation statements)

References 25 publications

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“…In turn, the vibrational frequency of Li + Kr is slightly red‐shifted in relation to the value of 267.5 cm −1 obtained for the lighter Li + Ar molecule . As shown in Table for Li + Kr and in Reference for Li + Ar, our data are in good agreement with the values given in literature by other authors …”

Section: Resultssupporting

confidence: 91%

Exploring the first‐shell and second‐shell structures arising in the microsolvation of Li⁺ by rare gases

Jesus

Marques

Prudente

et al. 2018

Int J of Quantum Chemistry

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An evolutionary algorithm was used to search for the low-energy structures of Li + Ar n and Li + Kr n (n = 1 − 14). Two functions were used to describe the interaction potential at the CCSD(T)/augcc-pVQZ level of theory: one is based on a sum of all pair potentials, whereas the other includes three-body interactions. In general, the global minimum structures are similar for both Li + Ar n and Li + Kr n . Modifications in the octahedral structure of the first solvation shell lead to a high-energy penalty. Conversely, the second solvation shell shows a panoply of minima with similar energies that are likely to be interconverted. Post-optimization at the MP2 level confirmed that, for n = 2 and 3, one has to include three-body terms in the potential to reproduce the low-energy structures. Additionally, MP2 calculations indicate that energy reorder of the global minimum structure observed for Li + Kr 8 is related to the Kr 3 Axilrod-Teller-Muto term included in the potential.ab initio calculations, clusters, evolutionary algorithm, geometry optimization, microsolvation | INTRODUCTIONSolvation is a complex phenomenon with great relevance for the broad area of chemical physics. It is intimately related with the interactions that can be established among solute and solvent molecules, although the contribution from entropic effects can only be correctly described when incorporating all degrees of freedom of the system. Two main theoretical approaches are followed in the study of solvation: (1) continuum solvation models that do not treat solvent molecules as individual entities; and (2) explicit microsolvation methodology, where the solvent molecules are successively added to the system. Although the continuum models are able to incorporate the polarization of the solvent, they cannot explicitly describe interactions with a strong directional character and, in this way, environments comprising several solvents, ionic solutes, and biological systems are difficult to be accounted for. To somehow reduce these drawbacks, continuum-solvent methods [1] have been improved to approximately incorporate the structure of the solvent, [2] as well as the formation of the cavity for solute and the dispersion interaction by Abbreviations: ATM, Axilrod-Teller-Muto; aug-cc-pVQZ, augmented correlation consistent with polarized-valence quadruple-zeta basis set.; BSSE, basis set superposition error; cc-pVQZ, correlation consistent with polarized-valence quadruple-zeta basis set; CCSD(T), couple cluster with singles and doubles and perturbated triples excitations; EA, evolutionary algorithm; MP2, second-order Moller-Plesset.

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Section: Resultssupporting

confidence: 91%

Exploring the first‐shell and second‐shell structures arising in the microsolvation of Li⁺ by rare gases

Jesus

Marques

Prudente

et al. 2018

Int J of Quantum Chemistry

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“…The total Hamiltonian H LiAr n , also includes the classical pair contributions V þ LiAr between the lithium core and the argon atoms, taken from the work of Ahmadi et al [41]. The argon-argon pair potential V Ar-Ar is a simple Lennard-Jones expression (e = 99.53 cm -1 , r = 6.328053 bohrs) the parameters of which were fitted to the potential of Aziz and Chen [42].…”

Section: Potential-energy Surface and Absorption Spectra Calculationmentioning

confidence: 99%

One-Electron Pseudo-Potential Determination of Stable Isomers of the Li*Ar n Excited Clusters: Absorption Spectra

2012

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We present pseudo-potential calculations of geometrical structures of stable isomers of LiAr n clusters with both an electronic ground state and excited states of the lithium atom. The Li atom is perturbed by argon atoms in LiAr n clusters. Its electronic structure obtained as the eigenfunctions of a single-electron operator describing the electron in the field of a Li ? Ar n core, the Li ? and Ar atoms are replaced by pseudo-potentials. These pseudo-potentials include core-polarization operators to account for the polarization and correlation of the inert core with the valence Lithium electron [J Chem Phys 116, 1839 1]. The geometry optimization of the ground and excited states of LiAr n (n = 1-12) clusters is carried out via the Basin-Hopping method of Wales et al. [J Phys Chem 101, 5111 2; J Chem Phys 285, 1368 3]. The geometries of the ground and ionic states of LiAr n clusters were used to determine the energy of the high excited states of the neutral LiAr n clusters. The variation of the excited state energies of LiAr n clusters as a function of the number of argon atoms shows an approximate Rydberg character, corresponding to the picture of an excited electron surrounding an ionic cluster core, is already reached for the 3s state. The result of optical transitions calculations shows that the absorption spectral features are sensitive to isomer structure. It is clearly the case for transitions close to the 2p levels of Li which are distorted by the cluster environment.

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“…Our analysis follows the scheme introduced by Ahmadi and Rereggen [48]. The error in the calculated potential is given by …”

Section: Error Analysismentioning

confidence: 99%

“…Previously these models have been used to study a variety of complexes. References to these previous works can be found in the very recent paper on the calculation of the interatomic potential for the X ' C state of ArLi' by Ahmadi and Rareggen [48]. Another recent application of the extended geminal models, is a comprehensive study of the three-body potential for the helium trimer [491.…”

Section: Introductionmentioning

confidence: 99%

Interatomic potential for theX1?+g state of Be2

Røeggen

Almlöf

1996

Int. J. Quantum Chem.

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m An extended geminal model has been applied to determine the interatomic potential for the X'S: state Be,. By adopting a [lls,9p,6d,4f,2g] contracted Gaussian-type basis, the following potential minimum parameters are obtained: Re = 4.67 a.u. (4.63 a.u.1 and D, = 3.70 mH (3.82 0.05 mH), experimental values in parentheses. A calculation with a nuclei-centered [Ss, 7p, 4d, 2 f, 181 GTO basis plus two sets of bond-type function, each set comprising diffuse (2 s, 2 p , 2 d, 2f, 1 g) GTOs, yielded -3.79 mH as the value of the potential at R = 4.63 a.u. On the basis of an error analysis the best theoretical estimate of the binding energy is determined to be 3.83 k 0.08 mH. The calculated value for the fundamental vibrational frequency is vo

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The interatomic potential for the X¹Sigma state of ArLi⁺

Cited by 23 publications

References 25 publications

Exploring the first‐shell and second‐shell structures arising in the microsolvation of Li⁺ by rare gases

Exploring the first‐shell and second‐shell structures arising in the microsolvation of Li⁺ by rare gases

One-Electron Pseudo-Potential Determination of Stable Isomers of the Li*Ar n Excited Clusters: Absorption Spectra

Interatomic potential for theX1?+g state of Be2

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The interatomic potential for the X1Sigma state of ArLi+

Cited by 23 publications

References 25 publications

Exploring the first‐shell and second‐shell structures arising in the microsolvation of Li+ by rare gases

Exploring the first‐shell and second‐shell structures arising in the microsolvation of Li+ by rare gases

One-Electron Pseudo-Potential Determination of Stable Isomers of the Li*Ar n Excited Clusters: Absorption Spectra

Interatomic potential for theX1?+g state of Be2

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The interatomic potential for the X¹Sigma state of ArLi⁺

Exploring the first‐shell and second‐shell structures arising in the microsolvation of Li⁺ by rare gases

Exploring the first‐shell and second‐shell structures arising in the microsolvation of Li⁺ by rare gases