Abstract

The formula for the electric polarizability of a molecule using a Frost model Lewis basis set, that is one orbital per electron pair, can be extended to include wavefunctions containing additional Gaussians using point charge models. Using these alternative formulae, results for hydrocarbon Lewis sets and molecular fragment wavefunctions are in good agreement with experiment and with the results obtained using the original formula. In addition results for atomically centred wavefunctions for molecules containing lone pairs are also good and show an improvement over the Lewis set results for these species.

Full Text
Paper version not known

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call