Femtosecond vibrational transition‐state dynamics in a chemical reaction

Femtosecond vibrational transition-state dynamics in a chemical reaction

When excited directly, complexes in transition states undergo nuclear motions characteristic of bound, quasibound, or unbound dynamics. In elementary reactions, the motions are on the femtosecond time scale and depend on the dimensionality of the potential.’ For example, in the reaction ABA*+ +A+& there are two relevant coordinates that describe the motion of the triatomic transition state spec...

Femtosecond Spectroscopic and Molecular Dynamics Simulation Studies of Chemical Reaction Dynamics in Condensed Phases

3 ACKNOWLEDGMENTS 5

Femtosecond Chemical Dynamics in Condensed Phases

Quantum Chemical Reaction Dynamics

This section describes the research efforts and progress made for the implementation and performance of the quantum mechanical reactive scattering application (3D-REACT) across CASA heterogeneous computer environments with nodes that can reside at geographically different locations. This is a scientifically and technically important application. The formalism uses a symmetrized hyperspherical c...

Chemical reaction dynamics.

Understanding the motions of the constituent atoms in reacting molecules lies at the heart of chemistry and is the central focus of chemical reaction dynamics. The most detailed questions one can ask are about the evolution of molecules prepared in a single quantum state to products in individual states, and both calculations and experiments are providing such detailed understanding of increasi...