Perturbational approach to the interaction between a polymer and a small molecule

Akira Imamura, Yuriko Aoki, Sándor Suhai, Jänos Ladik

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

The perturbational method developed in the present paper is applied to the interaction between a polymer and a small molecule using a few simple model systems. The validity of our method is studied by comparing the results obtained with the perturbation method and the tight binding (SCF) crystal orbital method. The total electronic energies and charge distributions obtained are in good agreement with each other for the two methods. This result leads to the conclusion that the present perturbational approach is promising for application to interactions between real polymers and impurities.

Original languageEnglish
Pages (from-to)5727-5734
Number of pages8
JournalThe Journal of Chemical Physics
Volume83
Issue number11
DOIs
Publication statusPublished - Jan 1 1985
Externally publishedYes

Fingerprint

Polymers
Molecules
Charge distribution
polymers
charge distribution
self consistent fields
molecules
energy distribution
interactions
Impurities
orbitals
perturbation
impurities
Crystals
electronics
crystals

All Science Journal Classification (ASJC) codes

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

Cite this

Perturbational approach to the interaction between a polymer and a small molecule. / Imamura, Akira; Aoki, Yuriko; Suhai, Sándor; Ladik, Jänos.

In: The Journal of Chemical Physics, Vol. 83, No. 11, 01.01.1985, p. 5727-5734.

Research output: Contribution to journalArticle

Imamura, Akira ; Aoki, Yuriko ; Suhai, Sándor ; Ladik, Jänos. / Perturbational approach to the interaction between a polymer and a small molecule. In: The Journal of Chemical Physics. 1985 ; Vol. 83, No. 11. pp. 5727-5734.
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