Ab initio studies on polymers. IV. Polydiacetylenes
Ab initio studies on polymers. IV. Polydiacetylenes
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聚合物的从头算研究。
DOI：
10.1088/0022-3719/13/31/009
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发表时间：
1980
期刊：
影响因子：
--
通讯作者：
A. Karpfen
中科院分区：
文献类型：
--
作者：
A. Karpfen
第三部分见固态通讯，第29卷，第251页（1979年）。本文用晶体轨道方法研究了无限长聚丁二炔链的电子基态。对于炔属和butatrienic安排的总能量作为原子间距离和键角的函数进行了优化。炔属结构原来是稳定的butatrienic一个约=12千卡mol-1每C4 H2单元。各自的平衡几何形状和选定的数量的力常数的报告。两种异构体结构的电子能带结构进行了分析，并讨论了占领计划的差异。
For pt.III see Solid State Commun., vol.29, p.251 (1979). The electronic ground state of infinite polydiacetylene chains has been investigated with the aid of the crystal orbital method. For both the acetylenic and the butatrienic arrangement the total energy was optimised as a function of interatomic distances and bond angles. The acetylenic structure turned out to be stabilised over the butatrienic one by approximately=12 kcal mol-1 per C4H2 unit. The respective equilibrium geometries and a selected number of force constants are reported as well. The electronic band structure of both isomeric structures is analysed and differences in the occupation schemes are discussed.