Several new developments in quantum reaction dynamics

In recent years, quantum dynamics scattering theory
has been well developed for small systems, such as
three or four atom systems. In this book, based on
the author's Ph.D. dissertation, the Reactant Product
Decoupling
approach has been developed for photodissociation
systems to save the computational
effort in dynamics calculations without losing the
computational accuracy. Another challenging aspect is
how to correct available but not accurate potential
energy surfaces (PES) to experimentally accurate ones
that are crucial to
the accuracy of the dynamics calculations. The
Inverse Perturbation via Singular Value Decomposition
method has been proposed to correct the
available PES by using the experimental data as input.
For polyatomic systems, Semi-rigid Vibrating Rotor
Target model has been developed to deal with
polyatomic reactions on a rigid surface. This model
surpasses the diatomic model for polyatomic molecule
reactions on surfaces, especially for the rotational
motion which is treated accurately. Applications of
the above theories to specific chemical reactions are
presented in this book.

Autorentext

Dunyou Wang is a Taishan Scholar Professor of the College ofPhysics and Electronics at Shandong Normal University, China. Hereceived his Ph.D. in Theoretical Physical Chemistry from NewYork University. His current research interests are developingand applying accurate theoretical methods to study quantum dynamics for chemical reactions.

Klappentext

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.