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量子反应散射理论能够揭示出化学反应过程中的隧道贯穿、共振等量子效应,这是经典、半经典或准经典散射理论无法做到的.量子反应散射理论有紧耦合微分方程(CCDE)法和代数方程法之分,前者非常复杂,匹配过渡态与入射通道波函数及过渡态与产物通道波函数需要耗费大量的机时.Miller的S-矩阵变分法是量子反应散射理论中代数方程法的经典之作,由于其波函数自然地满足了边界条件,无需匹配计算,而且是解代数方程,因此较之CCDE简单易行,在理论化学界享有盛誉.邓从豪等曾分析了S-矩阵变分法与量子化学的
Quantum reaction scattering theory can reveal quantum effects such as tunnel penetration and resonance in chemical reaction, which can not be done by classical, semi-classical or quasi-classical scattering theory.Quantum-coupled differential equations (CCDE) Algebraic equation method, the former is very complex, matching the transition state and the incident channel wave function and the transition state and the product channel wave function need to consume a large number of machine time .Miller S-matrix variation method is the quantum reaction scattering theory algebraic equation Classic, due to its wave function to meet the boundary conditions naturally, without matching calculation, but also algebraic equations, it is easier than CCDE, enjoys a good reputation in the field of theoretical chemistry.Dengcai Hao et al have analyzed the S-matrix change Subdivision and Quantum Chemistry