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 | |
| Publication status | Published - Oct 1 1991 |
| Externally published | Yes |
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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 journal › Article
}
TY - JOUR
T1 - Self-consistent-field perturbational approach to aperiodic polymers
AU - Aoki, Yuriko
AU - Imamura, Akira
PY - 1991/10/1
Y1 - 1991/10/1
N2 - 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.
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.
UR - http://www.scopus.com/inward/record.url?scp=44949271009&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=44949271009&partnerID=8YFLogxK
U2 - 10.1016/0166-1280(91)85089-P
DO - 10.1016/0166-1280(91)85089-P
M3 - Article
AN - SCOPUS:44949271009
VL - 235
SP - 95
EP - 105
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
SN - 2210-271X
IS - 1-2
ER -