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Classical and quantum dynamics at surfaces: Basic concepts from simple models
Author(s) -
Bonfanti Matteo,
Martinazzo Rocco
Publication year - 2016
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25192
Subject(s) - chemisorption , quantum , chemistry , chemical physics , molecule , potential energy surface , quantum chemistry , relaxation (psychology) , quantum dynamics , vibrational energy relaxation , adsorption , physics , quantum mechanics , supramolecular chemistry , psychology , social psychology
Elementary processes involving atomic and molecular species at surfaces are reviewed. The emphasis is on simple classical and quantum models that help to single out unifying dynamical themes and to identify the basic physical mechanisms that underlie the rich variety of phenomena of surface chemistry. Starting from an elementary description of the energy transfer between a gas‐phase species and a surface—for both classical and quantum lattices—the key processes establishing the formation of an adsorbed phase (sticking, diffusion and vibrational relaxation) are discussed. This is instrumental for introducing the simplest chemical transformations involving adsorbed species and/or scattering of gas‐phase molecules: Langmuir–Hinshelwood, Hot‐Atom, and Eley–Rideal reactions forming complex molecules from elementary constituents, and dissociative chemisorption of molecules into smaller fragments. Applications are also provided illustrating the ideas developed along the way at work in real‐world gas‐surface problems.