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Method of calculating induction interactions

Research paper by B. V. Nekrasov

Indexed on: 01 Oct '68Published on: 01 Oct '68Published in: Russian Chemical Bulletin



Abstract

A general approach to the calculation of induction interactions in molecules has been developed, and concrete results obtained for saturated hydrocarbons.The results of a calculation of compounds of this class give an individual quantitative characterization of each atom and each valence bond.The atomic heats of formation of substances obtained by summing the energies of such bonds are in good agreement with their experimental values, thereby confirming the correctness of the proposed method.In principle this method is also applicable to compounds of other classes, but its extension to them may involve great difficulties, due chiefly to the deficiency of reliable values of the required initial data.