Transferability of topologically partitioned polarizabilities: the case of n-alkanes

Anthony J. Stone
bUniversity Chemical Laboratory, Lensfield Road Cambridge CB2 1EW, UK

Christof Hättig
bInstitut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstr. 12, D-53115 Bonn, Germany

Georg Jansen and Janós G. Ángyán,
aLaboratoire de Chemie Théorique, Université de Nancy I, URA CNRS No. 510, B.P. 239, F-54506 Vandoeuvre-lès-Nancy Cedex, France

Mol. Phys. 89, 595-605 (1996)
(Received 1 December 1995; accepted 17 March 1996)

Distributed polarizabilities of a series of n-alkanes CnH2n+2 (n = 2-7) in various conformations have been determined using Bader's topological theory of atoms in molecules. Using an appropriate localization scheme, a simples distributed model is constructed, where the methyl and methylene groups are characterized by their dipole polarizability tensors in local frames, and all charge flow polarizabilities between them are retained. A set of average polarizability parameters is proposed that takes into account the local environment of the methyl and methylene groups, and that not only reproduces the polarizability tensor for any member of the n-alkane series in an arbitrary conformation, but also is suitable for the calculation of induction energies.

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