Journal of Physical Chemistry, Vol.100, No.26, 11080-11085, 1996
Nonlinear Polarizabilities of Donor-Acceptor-Substituted Conjugated Polyenes
The polarizabilities of conjugated polyenes with 8-36 carbon atoms are calculated using the time dependent Hartree-Fock (TDHF) technique. By examining the reduced single-electron density matrix, we explore the relations among the ground state chemical bonding structure and off-resonant and resonant susceptibilities. The effects of a donor-acceptor substitution on oligomers of different sizes are investigated.