化学物质的许多物理性质和化学性质都与原子在分子中的相对位置有密切关系。因此,研究分子的几何形状并找出其内在规律是很有意义的。在有关分子几何形状的定性理论中,定域电子对理论从六十年代以来发展很快,由 R.J.Gillespie 提出的价层电子对互斥理论(简称 VSEPR 理论)就是其中比较成功的一种模型。定域电子对理论的一个共同特点是假设泡利效应和静电效应使电子在分子的某些空间区域里有最大的出现几率,分子的几何形状和这些区域的关系十分密 Many of the physical and chemical properties of a chemical are closely related to the relative position of the atom in the molecule. Therefore, it is very meaningful to study the molecular geometry and find out its inherent laws. In the qualitative theory of molecular geometry, the theory of localized electron pairs has developed rapidly since the 1960s. The valence electron pair mutual exclusion theory (VSEPR theory) proposed by R.J. Gillespie is one of the more successful models. A common feature of localized electron pair theory is the assumption that the Pauli effect and the electrostatic effect make the electron have the greatest probability of occurrence in some spatial regions of the molecule. The molecular geometry is very close to these regions