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本文用格林函数方法推导几类含一个杂原子共轭烯烃分子的能级方程.以丁二烯带一个杂原子端基的衍生物为例,整个分子可以看成丁二烯和杂原子两个组成部分.用格林函数方法可以通过丁二烯的本征函数和能量本征值,杂原子的库伦积分及两个组成部分之间的相互作用来表达衍生物的能级。然后采用图解法容易求得 HMO 能级,并且可以明显地看出杂原子端基对衍生物能级的影响.除带杂原子端基的情况以外,图解法也可以用到其它比较复杂的含一个杂原子共轭分子上.
In this paper, we derive several kinds of energy level equation of several heteroatom-conjugated alkene molecules by Green’s function method. Taking the derivative of butadiene with one heteroatom end group as an example, the whole molecule can be regarded as two of butadiene and heteroatom Component.The Green’s function method can be used to express the energy level of derivatives through the intrinsic function and energy eigenvalue of butadiene, the Coulomb’s integral of heteroatoms and the interaction between the two components. The HMO level can then be readily determined by the graphic method, and the effect of heteroatom end groups on the energy levels of the derivatives can be clearly seen.In addition to the heteroatom end groups, the graphic method can also be used with other more complex On a heteroatom-conjugated molecule.