Self-consistent-field perturbational approach to aperiodic polymers

Yuriko Aoki; Akira Imamura

doi:10.1016/0166-1280(91)85089-P

Self-consistent-field perturbational approach to aperiodic polymers

Yuriko Aoki, Akira Imamura

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	95-105
Number of pages	11
Journal	Journal of Molecular Structure: THEOCHEM
Volume	235
Issue number	1-2
DOIs	https://doi.org/10.1016/0166-1280(91)85089-P
Publication status	Published - Oct 1 1991
Externally published	Yes

All Science Journal Classification (ASJC) codes

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/0166-1280(91)85089-P

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AB - 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.

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