分子轨道是指分子中每个电子是在原子核与其他电子组成的平均势场V中运动,其运动状态可用单电子波函数ψi表示。分子轨道理论的基本观点是把分子看做是一个整体,其中电子不再从属于某一个原子而是在整个分子的势场范围内运动,分子轨道理论是基于单电子近似来处理双原子分子及多原子分子结构的一种有效的近似方法。现常用休克尔分子轨道理论、前线轨道理论来表示分子轨道理论,分子轨道理论在用来解释配合物的稳定性、芳香性物质的稳定性以及有机化学中的迪尔斯阿尔德反应的运用中有着明显的优势,在未来的发展中分子轨道将会走出理论向着实际应用的方向发展。 Molecular orbital means that each electron in a molecule is moving in an average potential field V consisting of nuclei and other electrons, and its motion state can be expressed by a single electron wave function ψi. The basic idea of ​​molecular orbital theory is to think of a molecule as a whole in which electrons no longer belong to one atom but rather move through the potential of the entire molecule. Orbital theory deals with diatomic molecules based on a single electron approximation An Effective Approximation Method for Polyatomic Molecular Structure. The molecular orbital theory is usually expressed by the Hicker molecular orbital theory and the orbital orbital theory. The molecular orbital theory is used to explain the stability of the complex, the stability of aromatic substances, and the use of the Düsseldorf reaction in organic chemistry Has obvious advantages in the future development of molecular orbit will be out of the theory toward the practical application of the direction.