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化学学报
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化学学报 ›› 1978, Vol. 36 ›› Issue (1): 1-8.    下一篇

论文

均杂核共轭分子的能级与分子轨道

邓从豪   

  1. 山东大学光学系
  • 投稿日期:1977-04-22 发布日期:2013-06-03

ENERGY LEVELS AND MOLECULAR ORBITALS OF UNIFORM HETERONUCLEI CONJUGATED MOLECULES

TENG TSUNG-HAO   

  1. Department of Optics, Shantung University
  • Received:1977-04-22 Published:2013-06-03

PDF

628

被引次数

25

本文提出把二元均杂核共轭分子的能级与分子轨道的计算分解为两个均核共轭分子的相互作用来计算.本法简化为双原子分子形式的能级与分子轨道的计算.这样计算工作量可以大大减少.本文报导了1,3,5-三硝基苯分子的π电子稳定能的计算.

The binary uniform heteronuclei conjugated molecules are treated as the oombination of two parts,each part being a homonuolei conjugated system,and the oaloulation of energy levels and molecular orbitals is reduced to the oaloulation of that of a diatomic molecules,and is,therfore,greatly simplified. The stabilizing energy of the π electrons of 1,3,5-trinitrobenzene is calculated.