对于单环共轭分子,简单分子轨道理论只处理π电子,把平面内的σ电子系统连同核和内层电子看作刚性的分子实,单电子薛定谔方程为Hψ=Eψ(1) 其中H是哈密顿算符,ψ是π电子分子轨道,E是能级·分子轨道近似用原子轨道的线性组合来表示,即 For single-loop conjugated molecules, the simple molecular orbital theory only deals with π electrons, and considers the in-plane σ-electron system with the nucleus and inner electrons as rigid molecular realities. The single electron Schrödinger equation is Hψ=Eψ(1) where H is The Hamiltonian is a π-electron molecular orbital, and E is a linear combination of energy levels and molecular orbitals approximated by atomic orbitals, ie