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用简单分子轨道理论(HMO)处理共轭分子,已有数十年的历史,不论在理论方法上和分析结构与性能的关系方面,都积累了很多有益的结果。虽然,随着快速计算技术的普及应用,出现了更多的量子化学计算方法;但是,对广大的化学工作者来说,日常接触最多的还是简单分子轨道理论。因为,数十个原子组成的分子,较为精确的计算就需耗费一定的人力和物力;而简单分子轨道理论,计算工作量小得多,对于普通的共轭分子只需进行手工运算,或辅以台式计算机的帮助,就可得到所需结果。计算值的绝对可
The treatment of conjugated molecules with simple molecular orbital theory (HMO) has decades of history and has yielded many beneficial results both in theory and in the analysis of the relationship between structure and properties. Although, with the popularization and application of rapid computational techniques, more quantum chemical calculation methods have emerged; however, for most chemists, the simpler orbital theory is the most frequently encountered routine. Because molecules composed of dozens of atoms require more manpower and material resources for more precise calculations, the simple molecular orbital theory requires much less computational load, and only requires manual calculations for ordinary conjugated molecules or auxiliary With the help of a desktop computer, you get the result you want. The absolute value of the calculated value