ABINITIO STUDIES ON ALL-TRANS-POLYENE

被引：70

作者：

KARPFEN, A

PETKOV, J

机构：

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

来源：

SOLID STATE COMMUNICATIONS | 1979年 / 29卷 / 03期

基金：

奥地利科学基金会;

关键词：

D O I：

10.1016/0038-1098(79)91049-4

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Ab initio crystal orbital calculations have been performed on all-trans-polyene using a minimal STO-3G basis set. Several ground state properties such as the equilibrium structure, the most important force constants, the band structure and the density of states are reported. An alternant structure with rC=C = 1.327 A ̊, rC-C = 1.477 A ̊, {measured angle} CCC = 124.2° and rC-H = 1.085 A ̊ was found to have the lowest energy. © 1979.

引用

页码：251 / 253

页数：3

共 25 条

[1]

Andre J. M., 1971, International Journal of Quantum Chemistry, V5, P557, DOI 10.1002/qua.560050509

[2]

ANDRE JM, 1967, INT J QUANTUM CHEM, V1, P451

[3] STRUCTURES OF CIS-POLYACETYLENE AND HIGHLY CONDUCTING DERIVATIVES [J].