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Chemical reactivity concepts in charge sensitivity analysis
Author(s) -
Nalewajski Roman F.
Publication year - 1995
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.560560505
Subject(s) - sensitivity (control systems) , charge (physics) , reactivity (psychology) , chemical physics , chemistry , computational chemistry , materials science , physics , engineering , quantum mechanics , medicine , electronic engineering , alternative medicine , pathology
Recent reactivity concepts formulated within charge analysis ( CSA ) are outlined. The charge stability criteria of equilibrium states in open and closed systems are conveniently characterized in terms of the condensed reactant hardness quantities of reactants; their implications for catatytic systems are examined. A use of characteristics associated with selected collective charge displacement modes, including the populational normal modes and minimum‐energy coordinates, as diagnostic tools in the theory of chemical reactivity is proposed. The importance of the mapping relations between modes defined in the electron population and nuclear position spaces, respectively, as the unifying concept linking the conjugate charge and geometry displacements, is commented upon. Recent results for model catalytic clusters are used to illustrate some of the concepts introduced. Finally, the relevant contributions to the quadratic interaction energy between reactants are reexamined and expressed in terms of relevant charge sensitivities. © 1995 John Wiley & Sons, Inc.