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Theoretical model studies for surface‐molecule interacting systems
Author(s) -
Nakatsuji Hiroshi
Publication year - 1992
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.560440864
Subject(s) - cluster (spacecraft) , embedding , molecule , catalysis , surface (topology) , decomposition , chemical physics , chemistry , quantum chemical , electron , computational chemistry , physics , statistical physics , quantum mechanics , computer science , mathematics , organic chemistry , geometry , artificial intelligence , programming language
Abstract Surface‐molecule interactions and reactions are important elementary steps of catalytic reactions. Since they involve interactions between infinite and finite systems, modelings are necessary for theoretical investigations of catalytic reactions on a surface. The cluster model ( CM ) is most frequently used for quantum chemical calculations but neglects the effect of the bulk solid. For including such effect, ( 1 ) embedding the cluster onto a surface (actually into a larger cluster) is a method proposed by Grimley and Pisani, and (2) dipping the adcluster (admolecule + cluster) onto the electron bath of the solid and letting the system be at equilibrium for electron and spin exchanges is another model proposed by Nakatsuji. We show some applications of the embedding cluster model ( ECM ) and the dipped adcluster model ( DAM ). We will also report in the lecture on the study of the photochemical decomposition reaction of MnO 4 −into MnO 2 −+ O 2 . © 1992 John Wiley & Sons, Inc.