Transferable polarizabilities for the alkanes

Abstract

We have constructed transferable local atomic polarizability models for the n-alkanes by fitting them to the responses of the molecules to point charges at a large number of neighbouring points. By fitting simultaneously to a set of molecules, we have been able to obtain sets of transferable local polarizabilities and to demonstrate that they give a good account of the molecular polarizabilities. An important feature of our approach is that it can be used to determine atom–atom dispersion coefficients, including anisotropy.