HARTREE-FOCK STATIC LONGITUDINAL (HYPER)POLARIZABILITY OF POLYYNE

The evolution in the static longitudinal polarizability and second hyp erpolarizability of the C4H2 through C54H2 oligomers of polyyne is stu died at the Hartree-Fock level of theory. We find that the calculated values are highly sensitive to the adopted geometry. Using improved ge ometries, new extrapolation procedures and careful finite field determ inations we extend earlier work by others so as to provide reliable es timates for the above properties in the infinite polymer limit. (C) 19 96 American Institute of Physics.