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The Study of Chemical Structure and Reactivity by Means of Computations

  • Massimo Simonetta

Abstract

With the availability of fast electronic computers a number of sophisticated calculations became feasible within reasonable ranges of computer time and cost. These calculations are connected with a number of physicochemical theories and their results can be used to solve a variety of problems. Examples are given related to the determination of electronic and geometrical structure of molecules, reactivity and reaction mechanisms, solvent effects, structural features of ion pairs and lattice dynamics in molecular crystals.

Keywords

Molecular Crystal Misalignment Angle Bond Length Alternation Solvent Cage Solid Nitrogen 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer Science+Business Media New York 1977

Authors and Affiliations

  • Massimo Simonetta
    • 1
  1. 1.Istituto di ChimicaFisica dell’Università e Centro C.N.R.MilanoItaly

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