聚苯硫醚几何结构的第一性原理研究  

First-Principles studies of poly-para-phenylene suldide's geometrical structure

作　　者：徐金荣[1] 李义宝[1] 朱兴凤[2] 

机构地区：[1]安徽建筑工业学院数理系,合肥230601 [2]南京师范大学物理科学与技术学院,南京210097

出　　处：《安徽建筑工业学院学报（自然科学版）》2007年第6期88-91,共4页Journal of Anhui Institute of Architecture(Natural Science)

摘　　要：采用基于密度泛函理论的第一性原理计算方法来研究聚苯硫醚(PPS)孤立分子的几何结构,结果表明采用LDA近似计算得出的晶格长度在计算误差之内,但却低估了键长,而采用GGA近似得出的键长、键角与实验符合的很好;从扭转角与能量的关系可以推测,聚苯硫醚存在内旋转异构体。The structure of isolated PPS is studied by an ab initio theory method based on the density functional theory and GGA approximation, the result of LDA approximation indicates that though the lattice size is in the error,the bond length is underestimated, however, the bond length and bond angle are in good agreement with the experimental results using the GGA approximation; it can he supposed that PPS have inner rotational isomer from the relationship of the ground state of total energy and torsion angles.

关 键 词：聚苯硫醚 第一性原理 结构 

分 类 号：O469[理学—凝聚态物理]