Self-consistent-field iterative transfer perturbation method and its application to the interaction between a polymer and a small molecule

Yuriko Aoki, Akira Imamura, Keiji Morokuma

Research output: Contribution to journalArticle

8 Citations (Scopus)

Abstract

An iterative transfer perturbation method is proposed to treat the interaction between a polymer and a small molecule at the level of the ab initio method. The validity of our method is examined by applying it to a simple model system and comparing the results with those from the conventional tight-binding SCF crystal orbital method. The interaction energies and charge distributions obtained are in excellent agreement between the two methods. The present perturbational approach is promising for application to the more complicated interaction between a polymer and impurities.

Original languageEnglish
Pages (from-to)1147-1152
Number of pages6
JournalThe Journal of Chemical Physics
Volume89
Issue number2
DOIs
Publication statusPublished - Jan 1 1988
Externally publishedYes

Fingerprint

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

All Science Journal Classification (ASJC) codes

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

Cite this

Self-consistent-field iterative transfer perturbation method and its application to the interaction between a polymer and a small molecule. / Aoki, Yuriko; Imamura, Akira; Morokuma, Keiji.

In: The Journal of Chemical Physics, Vol. 89, No. 2, 01.01.1988, p. 1147-1152.

Research output: Contribution to journalArticle

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