线性π-共轭系统的Hartree-Fock解及其稳定性  

SYMMETRIC AND NONSYMMETRIC SOLUTIONS OF LINEAR π CONJUGATED SYSTEMS

作　　者：胡承正[1] 刘华波[1] 

机构地区：[1]武汉大学物理系

出　　处：《低温物理学报》1998年第6期423-429,共7页Low Temperature Physical Letters

摘　　要：本文利用π电子近似ＰＰＰ方法计算了一类线性π共轭系统ＨＦＲ方程的对称性和对称性破缺解．计算中对双电子积分采用了四种不同形式以比较电子间相互作用对能谱、组态及相跃迁的影响．结果表明，当耦合作用较强时，Ｐｅｉｅｒｌｓ畸变似难以出现，但ＣＤＷ、ＳＤＷ在一定条件下仍然存在，并且对作用力程较短的情况ＳＤＷ比ＣＤＷ易于发生，而对作用力程较长的情况ＣＤＷ比ＳＤＷ易于发生．AbstractHartree Fock crystal orbital calculations are performed for linear π conjugated systems. Symmetric and nonsymmetric solutions are obtained whithin the PPP approximation. Four types of the interelectronic interactions are taken for two electron integrals. The results show that the Peierls distortion hardly occurs when there is strong interaction between the chains, but it is still possible for CDW and SDW to appear. Furthermore, SDW is more likely than CDW for the short range interaction, while CDW is more likely than SDW for the long range interaction.

关 键 词：导电聚合物 HF自洽场 HF方程 线性π共轭系统 

分 类 号：O631.23[理学—高分子化学] TM243.01[理学—化学]