Polarizabilities of Trans and Cis Polyacetylene and Interactions Among Chains in Crystalline Polyacetylene
Abstract
In this paper, we use the semi-empirical Hartree-Fock method, introduced within the finite electric field perturbation approach, to calculate the molecular and pi-system polarizabilities of trans and cis polyene H(-CH=CH-) nH (n = 3,4,5,...,18). The result is that for a given n, the order of both molecular and pi-system polarizabilities of polyene is trans > cis. This result is consistent with the order of experimental values of trans and cis hexatriene. When the n increases from 3 to 18, the contribution of pi-system polarizability to the molecular polarizability increases from 45% to 70%. Using these results, we have extrapolated the polarizabilities of both trans and cis polyacetylene. The order is trans > cis. These results and crystal parameters lead to an estimate of the dispersion energies among polyacetylene chains. The result is also E sub disp (trans) > E sub disp (cis).
Document Details
- Document Type
- Technical Report
- Publication Date
- Aug 01, 1991
- Accession Number
- ADA240025
Entities
People
- C. Zaho
- D. A. Jelski
- D. Xie
- Rui Wang
- Ziyu Huang
Organizations
- Washington State University