Department of Chemistry, University of Georgia, Athens, GA 30602, USA.
Molecules. 2020 Jul 8;25(14):3113. doi: 10.3390/molecules25143113.
The combination of atomic orbitals to form hybrid orbitals of special symmetries can be related to the individual orbital polynomials. Using this approach, 8-orbital cubic hybridization can be shown to be spdf requiring an f orbital, and 12-orbital hexagonal prismatic hybridization can be shown to be spdfg requiring a g orbital. The twists to convert a cube to a square antiprism and a hexagonal prism to a hexagonal antiprism eliminate the need for the highest nodality orbitals in the resulting hybrids. A trigonal twist of an octahedron into a trigonal prism can involve a gradual change of the pair of d orbitals in the corresponding spd hybrids. A similar trigonal twist of an cuboctahedron into a anticuboctahedron can likewise involve a gradual change in the three f orbitals in the corresponding spdf hybrids.
原子轨道的组合形成具有特殊对称性的杂化轨道，可以与各个轨道多项式相关联。使用这种方法，可以证明 8 轨道立方杂化是 spdf 需要一个 f 轨道，而 12 轨道六方棱柱杂化是 spdfg 需要一个 g 轨道。将立方体扭曲为正方形反棱柱和将六方棱柱扭曲为六方反棱柱可以消除对所得杂化中最高节点轨道的需求。将八面体扭曲为三角棱柱会涉及到相应 spd 杂化中 d 轨道的逐渐变化。同样，将立方八面体扭曲为反立方八面体也会涉及到相应 spdf 杂化中三个 f 轨道的逐渐变化。
