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化学学报
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化学学报 ›› 1982, Vol. 40 ›› Issue (9): 847-850. 上一篇    下一篇

研究简报

聚省分子轨道的差分方程法

周正宇, 戴宏图   

  1. 曲阜师范学院
  • 投稿日期:1981-04-19 发布日期:2013-06-03
  • 通讯作者: 周正宇

POLYCENE MOLECULAR ORBITAL DETERMINATION BY SOLVING THE DIFFERENCE EQUATION

ZHOU ZHENG-YU, DAI HONG-TU   

  1. Department of Chemistry, Qufu Teachers' College
  • Received:1981-04-19 Published:2013-06-03

PDF

624

被引次数

3

由于聚省分子中的原子可以分成两类原子团轨道,即A和B,以从左到右的次序进行编号,并用字母q表示某个原子的编号,将轨道系数C看作原子编号的函数,称为载波[1],分别记为aq(q=1,2,…,n),bq(q=1,2,…,n+1)。

The determination of the energy level of polyoene molecular orbit and the deterurination of the orbital coefficient by solving the difference equation are presented.The orbital coefficient C is taken as a function of code number q of atom and this function is called the carrier wave of the molecular orbit.As the atoms may he divided into two kinds of atom group orbit in polyoene molecule,the simultaneous equation set of the polyoene molecule may be changed into the difference equation set of the carrier wave aq and bq,then the equation set goes as following.