Biomedical subjects

Rocco Martinazzo

Publications and source records attributed to Rocco Martinazzo.

4 recordsLinked to original sources

PubMed2006

Quantum study of Eley-Rideal reaction and collision induced desorption of hydrogen atoms on a graphite surface. I. H-chemisorbed case.

Collision induced (CI) processes involving hydrogen atoms on a graphite surface are studied quantum mechanically within the rigid, flat surface approximation, using a time-dependent wave packet method. The Eley-Rideal (ER) reaction and collision induced desorption (CID) cross sections are obtained with the help of two propagations which use different sets of coordinates, a "product" and a "reagent" set. Several adsorbate-substrate initial states of the target H atom in the chemisorption well are considered, and CI processes are studied over a wide range of projectile energy. Results show that (i) the Eley-Rideal reaction is the major reactive outcome and (ii) CID cross sections do not exceed 4 A2 and present dynamic thresholds for low values of the target vibrational quantum number. ER cross sections show oscillations at high energies which cannot be reproduced by classical and quasiclassical trajectory calculations. They are related to the vibrational excitation of the reaction products, which is a rather steep decreasing function of the collision energy. This behavior causes a selective population of the low-lying vibrational states and allows the quantization of the product molecular states to manifest itself in a collisional observable. A peak structure in the CID cross section is also observed and is assigned to the selective population of metastable states of the transient molecular hydrogen.

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PubMed2006

Quantum study of Eley-Rideal reaction and collision induced desorption of hydrogen atoms on a graphite surface. II. H-physisorbed case.

Following previous investigation of collision induced (CI) processes involving hydrogen atoms chemisorbed on graphite [R. Martinazzo and G. F. Tantardini, J. Chem. Phys. 124, 124702 (2006)], the case in which the target hydrogen atom is initially physisorbed on the surface is considered here. Several adsorbate-substrate initial states of the target H atom in the physisorption well are considered, and CI processes are studied for projectile energies up to 1 eV. Results show that (i) Eley-Rideal cross sections at low collision energies may be larger than those found in the H-chemisorbed case but they rapidly decrease as the collision energy increases; (ii) product hydrogen molecules are vibrationally very excited; (iii) collision induced desorption cross sections rapidly increase, reaching saturation values greater than 10 A2; (iv) trapping of the incident atoms is found to be as efficient as the Eley-Rideal reaction at low energies and remains sizable (3-4 A2) at high energies. The latter adsorbate-induced trapping results mainly in formation of metastable hot hydrogen atoms, i.e., atoms with an excess energy channeled in the motion parallel to the surface. These atoms might contribute in explaining hydrogen formation on graphite.

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PubMed2005

Quantum effects in an exoergic, barrierless reaction at high collision energies.

The exoergic Eley-Rideal hydrogen recombination on graphite surfaces is known to produce vibrationally hot product molecules. Realistic quantum scattering calculations at normal incidence over a wide range of collision energies show that the degree of vibrational excitation of the reaction product is a steep decreasing function of the collision energy. This results in selective population of the lower-lying vibrational levels and gives rise to an oscillating structure in the total reaction cross-sections at high energies, which cannot be reproduced by classical and quasi-classical trajectory calculations. An analogous quantum structure appears in the total collision-induced desorption cross-sections and is assigned to selective population of the metastable states of the transient molecular hydrogen.

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PubMed2005

Testing wave packet dynamics in computing radiative association cross sections.

A time-dependent wave packet method is used to compute cross sections for radiative recombination reactions using the Li((2)S)+H(+)-->LiH(+)(X (2)Sigma(+))+gamma as a test case. Cross sections are calculated through standard time-to-energy mapping of the time-dependent transition moment and a useful method is introduced to deal with the low collision energy regime. Results are in quantitative agreement over the whole energy range 10(-4)-5 eV with previous time-independent results for the same system [I. Baccarelli, L. Andric, T. Grozdanov, and R. McCarroll, J. Chem. Phys. 117, 3013 (2002)], thereby suggesting that the method can be of help in computing radiative association cross sections for more complicated systems.

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