Revision and Extension of a Generally Applicable Group-Additivity Method for the Calculation of the Refractivity and Polarizability of Organic Molecules
Abstract:In a continuation and extension of an earlier publication, the calculation of the refractivity and polarizability of organic molecules at standard conditions is presented, applying a commonly applicable computer algorithm based on an atom-group additivity method, where the molecules are broken down into their constituting atoms, these again being further characterized by their immediate neighbor atoms. The calculation of their group contributions, carried out by means of a fast Gauss–Seidel fitting calculus, u… Show more
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