Polarizabilities of Trans and Cis Polyacetylene and Interactions Among Chains in Crystalline Polyacetylene

reportActive / Technical Report | Accession Number: ADA240025 | Open PDF

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-CHCH- 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.

Author(s):
Huang, Z. ; Jelski, D. A. ; Wang, R. ; Xie, D. ; Zaho, C.
Author Organization(s):
WASHINGTON STATE UNIV PULLMAN DEPT OF CHEMISTRY
Descriptive Note:
Technical rept.,
Supplementary Note:
Prepared for pub., in Canadian Journal of Chemistry.
Pagination:
0021

Security Markings

DOCUMENT & CONTEXTUAL SUMMARY

Distribution:
Approved For Public Release
Distribution Statement:
Approved For Public Release; Distribution Is Unlimited.

RECORD

Collection: TR
Identifying Numbers
Report Number(s):
WSU/DC/91/TR-59
Contract/Grant Number(s):
N00014-90-J-1193
Monitor Series:
ONR
 Subject Terms
Joint Capability Areas:
JCA_8.1_Communicate; JCA_8_Building Partnerships; JCA_1.2_Force Preparation; JCA_1_Force Support; JCA_1.2.3_Educating; JCA_8.1.1_Inform Domestic and Foreign Audiences; JCA_8.1.3_Influence Adversary and Competitor Audiences; JCA_5_Command and Control
Modernization Areas:
Microelectronics
Communities of Interest:
Energy and Power Technologies
Descriptor(s):
*POLARIZATION, DISPERSING, MOLECULES, HARTREE FOCK APPROXIMATION, ENERGY, CRYSTALS, CHAINS, ACETYLENES, REPRINTS, PARAMETERS
Field(s)/Group(s):
Organic Chemistry, Electricity and Magnetism
Keyword(s):
*ACETAL RESINS, *POLARIZATION, *POLYACETYLENE, CIS TRANS ISOMERIZATION, HARTREE FOCK APPROXIMATION, CRYSTALLIZATION, POLARITY, CHAINS, POLYENES
Report Date:
1991 Aug 01