Self-consistent-field perturbational approach to aperiodic polymers

Yuriko Aoki, Akira Imamura

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

A new perturbation method is proposed at the ab initio level to treat the various kinds of perturbations of polymer systems. The validity of our method is examined by comparing the results obtained with the perturbation method and the tight-binding self-consistent-field crystal orbital method. The total electronic energies obtained are in good agreement with each other for the two methods in the framework of the first-order perturbation theory. The present perturbational approach is promising for application to the more complicated aperiodic interaction on periodic polymers.

Original languageEnglish
Pages (from-to)95-105
Number of pages11
JournalJournal of Molecular Structure: THEOCHEM
Volume235
Issue number1-2
DOIs
Publication statusPublished - Oct 1 1991

Fingerprint

self consistent fields
Polymers
perturbation
polymers
Crystals
perturbation theory
orbitals
electronics
crystals
interactions
energy

All Science Journal Classification (ASJC) codes

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Self-consistent-field perturbational approach to aperiodic polymers. / Aoki, Yuriko; Imamura, Akira.

In: Journal of Molecular Structure: THEOCHEM, Vol. 235, No. 1-2, 01.10.1991, p. 95-105.

Research output: Contribution to journalArticle

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