화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.100, No.26, 10834-10836, 1996
Atom Monopole-Dipole Interaction-Model with Limited Delocalization Length for Polarizabilities of Polyenes
The atom monopole-dipole interaction (AMDI) model allows charge transfer along a conjugated chain and has been used to predict the polarizabilities of aromatic hydrocarbons. But as this model does not predict the polarizabilities of very long polyenes, we introduce the concept of "delocalization length" that restricts charge transfer such that the maximum length that the electron traverses is a certain number of atoms and not the entire chain. We test this approach for a series of polyenes for two delocalization lengths of 11 atoms and 13 atoms. We find that the polarizabilities computed using this method agree well with the existing quantum mechanical calculations.