ABINITIO STUDIES ON POLYMERS .1. LINEAR INFINITE POLYYNE

被引：97

作者：

KARPFEN, A

机构：

[1] Institut für Theoretische Chemie und Strahlenchemie, Universität Wien, 1090 Wien, Währingerstr.

来源：

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS | 1979年 / 12卷 / 16期

关键词：

D O I：

10.1088/0022-3719/12/16/011

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The linear infinite chain of carbon atoms (polyyne) is studied at the Hartree-Fock level with the aid of the crystal orbital method. Various ground-state properties such as equilibrium geometry, force constants, the electronic band structure, the density of states and phonon dispersion curves are evaluated. The influence on the computed ground-state properties of an improvement of the applied basis set and of an increase in the interaction radius is discussed extensively. The results demonstrate that a polyyne-type (-C identical to C-C identical to C-) structure is favoured over a cumulene-type (C=C=C=C=) structure.

引用

页码：3227 / 3237

页数：11

共 40 条

[1]

Allan M., 1976, Chemical Physics Letters, V41, P228, DOI 10.1016/0009-2614(76)80798-1

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