In recent years, quantum dynamics scattering theoryhas been well developed for small systems, such asthree or four atom systems. In this book, based onthe author's Ph.D. dissertation, the Reactant ProductDecouplingapproach has been developed for photodissociationsystems to save the computationaleffort in dynamics calculations without losing thecomputational accuracy. Another challenging aspect ishow to correct available but not accurate potentialenergy surfaces (PES) to experimentally accurate onesthat are crucial tothe accuracy of the dynamics calculations. TheInverse Perturbation via Singular Value Decompositionmethod has been proposed to correct theavailable PES by using the experimental data as input. For polyatomic systems, Semi-rigid Vibrating RotorTarget model has been developed to deal withpolyatomic reactions on a rigid surface. This modelsurpasses the diatomic model for polyatomic moleculereactions on surfaces, especially for the rotationalmotion which is treated accurately. Applications ofthe above theories to specific chemical reactions arepresented in this book.
Several new developments in quantum reaction dynamics
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In recent years, quantum dynamics scattering theoryhas been well developed for small systems, such asthree or four atom systems. In this book, based onthe author's Ph.D. dissertation, the Reactant ProductDecouplingapproach has been developed for photodissociationsystems to save the computationaleffort in dynamics calculations without losing thecomputational accuracy. Another challenging aspect ishow to correct available but not accurate potentialenergy surfaces (PES) to experimentally accurate onesthat are crucial tothe accuracy of the dynamics calculations. TheInverse Perturbation via Singular Value Decompositionmethod has been proposed to correct theavailable PES by using the experimental data as input. For polyatomic systems, Semi-rigid Vibrating RotorTarget model has been developed to deal withpolyatomic reactions on a rigid surface. This modelsurpasses the diatomic model for polyatomic moleculereactions on surfaces, especially for the rotationalmotion which is treated accurately. Applications ofthe above theories to specific chemical reactions arepresented in this book.
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