A novel molecular orbital method for the calculations of polymer systems with local aperiodic part: The combination of the elongation method with the supercell method

Masaki Mitani, Yuriko Aoki, Akira Imamura

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21 Citations (Scopus)

Abstract

In this paper, we propose a new theoretical approach to treat polymer systems with local aperiodic part efficiently. This approach is the combination of the elongation method with the supercell method which has been developed in our group, and we developed this approach to obtain the electronic structure of a polymer having local aperiodicity by considering the locality of the interaction between periodic and local aperiodic parts. In order to confirm the validity of this method, several model calculations were performed at the complete neglect of differential overlap (CNDO/2) level. That is, we applied this method to all-trans polyacetylene interacting with a small molecule, and to all-trans polyacetylene with partial substitution of hydrogen atoms by fluorine atoms. We compared the results obtained by this calculation with those obtained by usual crystal orbital calculation concerning total energy, computational time, and electron density distribution. The charge extension on the polymer chain under the influence of aperiodicity was also discussed.

Original languageEnglish
Pages (from-to)2346-2358
Number of pages13
JournalThe Journal of Chemical Physics
Volume100
Issue number3
DOIs
Publication statusPublished - Jan 1 1994
Externally publishedYes

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Molecular orbitals
Polyacetylenes
elongation
Elongation
molecular orbitals
Polymers
polyacetylene
polymers
Orbital calculations
Atoms
Electronic density of states
Fluorine
Electronic structure
fluorine
density distribution
Hydrogen
hydrogen atoms
Substitution reactions
substitutes
electronic structure

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

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