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前文曾用EHMO方法对电子施受复合物C_6H_6·C_2(CN)_4体系的能量及电荷分布和电荷转移进行了计算和讨论.本文进一步对C_6H_6·C_2(CN)_4中C_6H_6的HOMO与C_2(CN)_4的LUMO重叠积分SDA进行计算.计算结果表明,S_(DA)在取向角φ=45°(通过改变起算零点及旋转方向,φ可转化为15°)时最大,而Mulliken重叠与取向原理所预言的取向角为30°.我们对此原理与实际不太符合的原因作了分析.本文还对C_6H_6·C_2(CN)_4的状态和能级进行了剖析,其中每一状态和能级都能在孤立的C_6H_6和C_2(CN)_4中找到相应的状态和能级.我们用微扰理论讨论了此对应关系.
In the previous article, we have calculated and discussed the energy and charge distribution and charge transfer of the electron-implanted compound C_6H_6 · C_2 (CN) _4 system by using the EHMO method.In this paper, we further calculated the HOMO and C_2 (C_6H_6) of C_6H_6 in C_6H_6 · C_2 CN) _4. The calculated results show that S DA is the largest when the orientation angle φ = 45 ° (φ can be transformed into 15 ° by changing the starting zero point and rotation direction), while the Mulliken overlap and orientation The orientation angle predicted by the principle is 30 °, and we analyze the reason why this principle is not in conformity with the actual situation.We also analyze the state and energy level of C_6H_6 · C_2 (CN) _4, in which each state and energy Level can find the corresponding state and energy level in the isolated C_6H_6 and C_2 (CN) _4. We discuss this correspondence with the perturbation theory.