1988 Fiscal Year Final Research Report Summary
Formulation of Perturbation Theory for High-conductive Polymers and Biopolymers and its Application to Molecular Design of Polymer
| Project/Area Number |
61470009
|
|---|
| Research Category |
Grant-in-Aid for General Scientific Research (B)
|
| Allocation Type | Single-year Grants |
|---|
| Research Field |
物理化学一般
|
|---|
| Research Institution | HIROSHIMA UNIVERSITY |
|---|
Principal Investigator |
IMAMURA Akira Faculty of Science, Hiroshima University, Professor, 理学部, 教授 (70076991)
|
|---|
| Co-Investigator(Kenkyū-buntansha) |
YABUSHITA Satoshi Faculty of Science, Hiroshima University, Assistant, 理学部, 助手 (50210315)
OHSAKU Masaru Faculty of Science, Hiroshima University, Assistant, 理学部, 助手 (70033884)
SAITO Ko Faculty of Science, Hiroshima University, Associate Professor, 理学部, 助教授 (00033853)
|
|---|
| Project Period (FY) |
1986 – 1988
|
| Keywords | Interative Transfer Perturbation Method / Aperiodic Polymer / Polyacetylene Extended Huckel Method / ポリアセチレン / ポリアセチレンーソリトン系 / ポリアセチレンードーパント系 / ポリアセチレン鎖間相互作用系 / 分子設計 |
|---|
| Research Abstract |
An Iterative transfer perturbation method was proposed and formulated at the levels of the extended Huckel method and of the abinitio SCF method. The program-mings of this method were carried out and then this method was applied to aperiodic system of polymers. At the level of the extended Huckel method, this method was applied to aperiodic polyacetylene systems. First example is polyacetylene in which a carbon atom was replaced by nitrogen cation, second one is polyacetylene inter-acting with Li atom, and final one is polyacetylene system with interchain-interaction. For all these systems, our perturbation method was found to give excellent results and proved to be very useful. At the level of the abinitio SCF method, this perturbation was applied to the hypothetical polymer system consisting of many hydrogen molecules arranging in one dimension. The result was also found to be excellent although there was difficulty in convergence for some cases.
|
