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杂化轨道的研究常采用量子化学方法。本文从每类原子轨道的总电子云图象的对称性出发,对常见的S—P—d杂化轨道,根据杂化方式,即可确定构成杂化轨道的原子轨道和分子的立体构型。对于等性杂化轨道,还可确定杂化轨道函数。 鲍林和斯莱脱在1931年首先提出杂化轨道理论。开始仅属于VB理论的范畴。后来,MO法中的定域轨道模型也取杂化轨道为组合基函。目前,杂化轨道理论对于研究多原子分子结构还是十分重要的。近年来,人们用图解法来研究杂化,不仅直观,容易掌握,而且也能揭示出问题的实质。
Hybrid orbital research often uses quantum chemical methods. Starting from the symmetry of the total electron cloud image for each type of orbit, we can determine the atomic orbitals and the molecular configuration of the hybrid orbitals on the common S-P-d hybrid orbital according to the hybridization method . For isotropic hybrid orbital, hybrid orbital functions can also be determined. Pauling and Slayl first proposed hybrid orbital theory in 1931. Beginning only belongs to the category of VB theory. Later, the MO orbital locus model also took hybrid orbital as a combined basis. At present, the hybrid orbital theory is still very important for the study of polyatomic molecular structure. In recent years, people use graphic method to study hybridization, not only intuitive, easy to grasp, but also reveal the essence of the problem.