The interatomic potential for the X1Σ+ state of ArNa+, NeNa+ and HeNa+

Ahmadi, Gelavizh; Almlöf, Jan; Røeggen, I.

doi:10.1016/0301-0104(95)00206-4

Cited by 45 publications

(29 citation statements)

References 36 publications

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“…The Na-Ar Van-der-Waals interaction is computed via the variance of dipole operators [20,28,33]. The atom-atom interactions are described by a standard Lennard-Jones potential, while the Ar-Na + subsystem is treated by means of effective potentials from the literature [34]. More details on these various components, including the choice of parameters can be found in appendix.…”

Section: Modelmentioning

confidence: 99%

Dynamics of cluster deposition on Ar surface

et al. 2007

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Abstract. Using a combined quantum mechanical/classical method, we study the dynamics of deposition of small Na clusters on Ar(001) surface. We work out basic mechanisms by systematic variation of substrate activity, impact energy, cluster orientations, cluster sizes, and charges. The soft Ar material is found to serve as an extremely efficient shock absorber which provides cluster capture in a broad range of impact energies. Reflection is only observed in combination with destruction of the substrate. The kinetic energy of the impinging cluster is rapidly transfered at first impact. The distribution of the collision energy over the substrate proceeds very fast with velocity of sound. The full thermalization of ionic and atomic energies goes at a much slower pace with times of several ps. Charged clusters are found to have a much stronger interface interaction and thus get in significantly closer contact with the surface.

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Section: Modelmentioning

confidence: 99%

Dynamics of cluster deposition on Ar surface

et al. 2007

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“…107, NO. 14 DOI 10.1002/qua INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 2835 after [31] The various contributions are calibrated from independent sources, with a final fine tuning to the NaAr dimer, modifying only the term W elAr . The parameters are summarized in the Table AI.…”

Section: Appendix: the Na-ar Energy Functionalmentioning

confidence: 99%

“…Atom-atom interactions are described by a standard LennardJones potential. For the Ar-Na + interaction we use effective potentials from the literature [31]. The electron-Ar core repulsion is modeled in the form proposed earlier [32], with a slight readjustment of the parameters to the NaAr molecule as a benchmark (bond length, binding energy and optical excitation).…”

Section: Modelmentioning

confidence: 99%

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Size and charge effects on the deposition of Na on Ar clusters

Dinh

Fehrer

Reinhard

et al. 2007

Int J of Quantum Chemistry

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“…(6), is chosen according to [50]. Note that the Na-Ar potential from [50] does contain also a long range part ∝ α Ar which accounts for the dipole polarization-potential. We describe that long range part explicitely and have to omit it here.…”

Section: Formal Frameworkmentioning

confidence: 99%

Embedded metal cluster in strong laser fields

Fehrer

Dinh

Reinhard

et al. 2008

Computational Materials Science

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We discuss microscopic mechanisms of the violent dynamics following strong laser excitation of a metal cluster embedded in a rare gas matrix, taking as test case Na8@Ar434. This covers at least two aspects: first, it represents the typical experimental situation of metal clusters handled in raregas matrices or a finite drop of surrounding raregas material, and second, it serves as a generic test case for highly excited chromophores in inert surroundings addressing questions of energy transport and perturbation of the medium. We simulate the process up to 10 ps using a mixed quantum mechanical (for the electrons) and classical (ions and atoms) approach and analyze the emerging dynamics with respect to all basic constituents: cluster electrons, cluster ions, and matrix atoms. We find several stages of relaxation taking place with time scales from a few fs to over a few ps and much slower processes remaining for long after the simulation. A particularly interesting aspect is that the surrounding raregas material stabilizes a highly charged metal cluster which would otherwise explode without delay.

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The interatomic potential for the X1Σ+ state of ArNa+, NeNa+ and HeNa+

Cited by 45 publications

References 36 publications

Dynamics of cluster deposition on Ar surface

Dynamics of cluster deposition on Ar surface

Size and charge effects on the deposition of Na on Ar clusters

Embedded metal cluster in strong laser fields

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