MOLECULAR GEOMETRIES BY THE EXTENDED-HUCKEL MOLECULAR-ORBITAL METHOD III - BAND-STRUCTURE CALCULATIONS

被引：12

作者：

BRANDLE, M ^{[1
]}

CALZAFERRI, G ^{[1
]}

机构：

[1] UNIV BERN,INST INORGAN & PHYS CHEM,FRIESESTR 3,CH-3000 BERN 9,SWITZERLAND

来源：

HELVETICA CHIMICA ACTA | 1993年 / 76卷 / 06期

关键词：

D O I：

10.1002/hlca.19930760621

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Geometries of extended structures can be evaluated with the extended-Huckel tight-binding method by inclusion of a distance-dependent weighted Wolfsberg-Helmholz formula and an approximate two-body electrostatic repulsive-energy term. We explain the theoretical procedure which is shown to be straightforward. Application to (all-trans)-polyacetylene yields alternating C,C bond lengths and a bandgap of 1.6 eV at the optimized geometry, in good agreement with the experimental finding.

引用

页码：2350 / 2355

页数：6

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