摘要
将含杂共轭分子的轨道和能级问题归结为三种直链含杂共轭分子的本征值求解。为了获得解析结果,提出两种近似方法。在两组近似条件下,近似计算结果与直接精确数值解符合得很好。
In this paper, it is proved that molecular orbitals and energylevels of all heteronuclei conjugated molecules Can be derived from those ofthree types of heteronuclei chain-conjugated molecules. Two approximationmethods are presented to give the solutions. The calculation results under twosets of conditions are in good agreement with those of exact calculations.
关键词
共轭分子
分子轨道
轨道能级
conjugated molecule
molecule orbitals
orbital energy
method of approximation
