Electronic energy‐band structure oftrans‐polyacetylene: EHCO and MNDO studies
作者:
V. Young,
S. H. Suck,
E. W. Hellmuth,
期刊:
Journal of Applied Physics
(AIP Available online 1979)
卷期:
Volume 50,
issue 10
页码: 6088-6090
ISSN:0021-8979
年代: 1979
DOI:10.1063/1.325776
出版商: AIP
数据来源: AIP
摘要:
Extended Hu¨ckel and MNDO programs developed for molecular systems have been modified without reparametrization to perform crystal orbital calculations. A comparison of the qualitative results of these methods with the extended tight binding results of Grant as applied to the band structure calculation oftrans‐polyacetylene is presented. It is demonstrated that the ETB, EHCO, and MNDO methods give results which show a similar trend with minor differences in detail. The usefulness of the crystal orbital method for the interpretation of experimental density of state curves of doped and undoped polymers is inferred from this study and previous studies on polyethylene.
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