Self-consistent-field variational approach to the interaction between a polymer and a small molecule

Yuriko Aoki, Akira Imamura, Keiji Morokuma

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

A variational SCF treatment based on a perturbational concept is developed and applied to the interaction between trans-polyacetylene and a small molecule. The validity of the present method is examined by comparing the results with those from the conventional tight-binding SCF crystal orbital method. The interaction energies and charge distributions obtained are in good agreement between the two methods. This result suggests that the present variational approach is promising for application to complicated interactions between a polymer and impurities.

Original languageEnglish
Pages (from-to)247-260
Number of pages14
JournalTheoretica Chimica Acta
Volume75
Issue number4
DOIs
Publication statusPublished - Jul 1 1989
Externally publishedYes

Fingerprint

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

All Science Journal Classification (ASJC) codes

  • Chiropractics

Cite this

Self-consistent-field variational approach to the interaction between a polymer and a small molecule. / Aoki, Yuriko; Imamura, Akira; Morokuma, Keiji.

In: Theoretica Chimica Acta, Vol. 75, No. 4, 01.07.1989, p. 247-260.

Research output: Contribution to journalArticle

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