Biomedical subjects

S Miret-Artés

Publications and source records attributed to S Miret-Artés.

12 recordsLinked to original sources

PubMed2005

Bound-state energies in argon trimers via a variational expansion: the effects from many-body corrections.

In this paper we study the bound-state energies and geometries of Ar(3) for J=0, using the distributed Gaussian functions method that provides a configurational description of the different structures contributing to these states. Atom-atom potentials are employed and three-body long-range effects are also included in the computational treatment by adding to the sum of potentials the Axilrod-Teller triple-dipole correction for the whole rotationless energy spectrum. An estimate of the total number of bound states for the Ar trimer is given. With respect to previous calculations, limited to the lower-lying states, our results show slightly larger nonadditive effects and are further able to predict the full range of the bound spectrum. Changes on the geometries of a large part of the vibrationally excited states of Ar(3) when the Axilrod-Teller term is included in the molecular potential are found by the present study.

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PubMed2005

A complete configurational study for the bound states of Ne trimers.

The structural properties and the energetics of the ground and the excited bound states of Ne(3) for zero total angular momentum are examined using different modelings for the two-body interactions. We employ a method consisting of a variational approach with a distributed Gaussian functions (DGF) basis set expansion. We discuss at length the advantages and possible limitations of such an approach, comparing it to other methods which have been applied in the literature to the same system. The DGF method turns out to be very accurate in giving us the bound states energetics and also provides in a natural way a convincing pictorial description of all the states, including those with dominant linear configurations. Additional bound states are found for the Ne(3) system with respect to those indicated in previous works and we suggest a "stabilization" procedure that can be used to assess the truly bound nature of a state. Some considerations on the relative reliability of the examined two-body interactions are also reported.

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PubMed2005

Quantum trajectories in elastic atom-surface scattering: threshold and selective adsorption resonances.

The elastic resonant scattering of He atoms off the Cu(117) surface is fully described with the formalism of quantum trajectories provided by Bohmian mechanics. Within this theory of quantum motion, the concept of trapping is widely studied and discussed. Classically, atoms undergo impulsive collisions with the surface, and then the trapped motion takes place covering at least two consecutive unit cells. However, from a Bohmian viewpoint, atom trajectories can smoothly adjust to the equipotential energy surface profile in a sort of sliding motion; thus the trapping process could eventually occur within one single unit cell. In particular, both threshold and selective adsorption resonances are explained by means of this quantum trapping considering different space and time scales. Furthermore, a mapping between each region of the (initial) incoming plane wave and the different parts of the diffraction and resonance patterns can be easily established, an important issue only provided by a quantum trajectory formalism.

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PubMed2004

Collisional line shapes for low frequency vibrations of adsorbates on a metal surface.

The dynamics of atoms or molecules adsorbed on a metal surface, and excited by collisions with an atomic beam, are treated within a theory that includes energy dissipation into lattice vibrations by means of a frequency and temperature dependent friction function. The theory provides dynamic structure factors for energy transfer derived from collisional time correlation functions. It describes the relaxation of a vibrationally excited atom or molecule within a model of a damped quantum harmonic oscillator bilinearly coupled to a bath of lattice oscillators. The collisional time correlation function is generalized to include friction effects and is applied to the vibrational relaxation of the frustrated translation mode of Na adsorbed on a Cu(001) surface, CO on Cu(001), and CO on Pt(111), following excitation by collisions with He atoms. Results for the frequency shift and width of line shapes versus surface temperature are in very good agreement with experimental measurements of inelastic He atom scattering. Our interpretation of the experimental results provides insight on the relative role of phonon versus electron-hole relaxation.

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PubMed2004

Quantum trajectories in atom-surface scattering with single adsorbates: the role of quantum vortices.

In this work, a full quantum study of the scattering of He atoms off single CO molecules, adsorbed onto the Pt(111) surface, is presented within the formalism of quantum trajectories provided by Bohmian mechanics. By means of this theory, it is shown that the underlying dynamics is strongly dominated by the existence of a transient vortitial trapping with measurable effects on the whole diffraction pattern. This kind of trapping emphasizes the key role played by quantum vortices in this scattering. Moreover, an analysis of the surface rainbow effect caused by the local corrugation that the CO molecule induces on the surface, and its manifestation in the corresponding intensity pattern, is also presented and discussed.

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PubMed2003

Chaotic transport of particles in two-dimensional periodic potentials driven by ac forces.

The diffusive and directed transport of particles in a two-dimensional periodic potential subjected to frictional and time-periodic forces is analyzed in detail. The model represents diffusion of atoms adsorbed on metal surfaces under an applied ac electric field (surface electromigration) in the low-temperature limit. The second dimension and the potential energy coupling are shown to play an important role on both diffusion and net currents, depending on the direction of the drive. A properly chosen biharmonic field is able to control the directed ratchetlike dynamics of atoms on symmetric surfaces, since current reversals take place by different stabilization of attractors. Reversals identified with hysteresis loops between periodic running attractors are robust against an increase of the second harmonic amplitude, and against temperature effects inside the experimental range for measurements of surface diffusion.

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PubMed1996