一、前言什么是分子轨道?分子轨道是描写分子中电子运动状态的波函数。电子具有二重性,粒子性和波动性;既然电子具有波动性,就可以用波动方程来描写,这个波动方程的解Ψ,表示体系的一种状态,称为状态的波函数。这里所指的轨道,不是指电子运行的具体路线,而是指电子在空间出现的几率。 I. INTRODUCTION What is the molecular orbit? The molecular orbit is a wave function that describes the state of electron movement in a molecule. Electronic has duality, particle and volatility; since the electronic volatility, we can use the wave equation to describe the solution of this wave equation Ψ, said a state system, known as the state of the wave function. The orbit referred to here does not refer to the specific route through which the electrons operate, but rather to the chance that the electrons will appear in space.