Molecule‐Surface Scattering and Reaction Dynamics

DePristo, Andrew E.; Kara, Abdelkader

doi:10.1002/9780470141267.ch4

Cited by 66 publications

(3 citation statements)

References 160 publications

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“…Great progress has been made in improving the existing collisional data on the theoretical side (see for example reviews [47][48][49][50]. In fact, in the last few years, a variety of dynamical methods have been developed to simulate surface processes, ranging from fully ab initio quantum-mechanical calculations to semiclassical and quasiclassical methods, including Monte Carlo and statistical simulations.…”

Section: Plasma-surface Processes and Molecular Dynamics (Md) Simulat...mentioning

confidence: 99%

Dynamics of plasma–surface processes: E–R and L–H atom recombination reactions

Cacciatore¹,

Rutigliano

2009

Plasma Sources Sci. Technol.

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The dynamics and energetics of dissociative chemisorption and atom recombination reactions relevant to plasma-wall and plasma-surface processes are discussed in the light of recent progress in molecular dynamics and electronic structure studies on elementary heterogeneous systems. Emphasis is given to the Langmuir-Hinshelwood and Eley-Rideal recombination processes involving H and its isotopes adsorbed on various substrates at different surface temperatures and collisional energy regimes.

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Section: Plasma-surface Processes and Molecular Dynamics (Md) Simulat...mentioning

confidence: 99%

Dynamics of plasma–surface processes: E–R and L–H atom recombination reactions

Cacciatore¹,

Rutigliano

2009

Plasma Sources Sci. Technol.

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“…Theoretical studies have had a great impact on molecular surface science, both as interpretative and predictive tools, as documented by the substantial theoretical activity carried out by several research groups [6][7][8][9].…”

Section: Introductory Remarks On Some Basic Aspects Of Elementary Che...mentioning

confidence: 99%

“…Critical accounts of the most important achievements and open issues in molecular surface science have been given in some excellent recent reviews [6][7][8]13]. The aim of the present paper is limited to providing an overview of the results obtained by us using a time-dependent semiclassical approach to molecule-surface interaction.…”

Section: Introductory Remarks On Some Basic Aspects Of Elementary Che...mentioning

confidence: 99%

The semiclassical and quantum-classical approaches to elementary surface processes: dissociative chemisorption and atom recombination on surfaces

Cacciatore

Rutigliano

2008

Phys. Scr.

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In recent decades, theoretical techniques known in gas-phase scattering theory and quantum chemistry have been extended and applied to the interactions of atoms/molecules with surfaces. As a consequence, due also to the accessibility of powerful computational resources, great progress has been made in the atomistic simulation of molecular surface processes. The complexity of the effects and phenomena that have to be taken into account remains, however, high and is generally not fully tractable even for elementary surface processes. Consequently, the dynamics of heterogeneous systems is treated with different collisional schemes to different degrees of accuracy. In particular, within the semiclassical collisional approach, some of the most important features of the molecule-surface interactions can be treated quite accurately, including the energy-exchange mechanisms between the adsorbate and the substrate.

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Theoretische Grundlagen

Keil¹

1999

Diffusion Und Chemische Reaktionen in Der Gas/Feststoff-Katalyse

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Molecule‐Surface Scattering and Reaction Dynamics

Cited by 66 publications

References 160 publications

Dynamics of plasma–surface processes: E–R and L–H atom recombination reactions

Dynamics of plasma–surface processes: E–R and L–H atom recombination reactions

The semiclassical and quantum-classical approaches to elementary surface processes: dissociative chemisorption and atom recombination on surfaces

Theoretische Grundlagen

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