State‐to‐state quantum reactive scattering in four‐atom systems

XIXIV International Workshop on Quantum Reactive Scattering

ABC: a quantum reactive scattering program

This article describes a quantum mechanical reactive scattering program for atom–diatom chemical reactions that we have written during the past several years. The program uses a coupled-channel hyperspherical coordinate method to solve the Schrödinger equation for the motion of the three nuclei on a single Born–Oppenheimer potential energy surface. It has been tested for all possible deuterium-...

Quantum Theory of Reactive Scattering in Phase Space

We review recent results on quantum reactive scattering from a phase space perspective. The approach uses classical and quantum versions of Poincaré-Birkhoff normal form theory and the perspective of dynamical systems theory. Over the past ten years the classical normal form theory has provided a method for realizing the phase space structures that are responsible for determining reactions in h...

OFFPRINT Quantum chaotic scattering in graphene systems

We investigate the transport fluctuations in both non-relativistic quantum dots and graphene quantum dots with both hyperbolic and nonhyperbolic chaotic scattering dynamics in the classical limit. We find that nonhyperbolic dots generate sharper resonances than those in the hyperbolic case. Strikingly, for the graphene dots, the resonances tend to be much sharper. This means that transmission o...

Quantum mechanical reactive scattering for three - dimensional atom plus diatom systems . I . Theory *

A method is presented for accurately solving the Schri:idinger equation for the reactive collision of an atom with a diatomic molecule in three dimensions on a single Born-Oppenheimer potential energy surface. The Schri:idinger equation is first expressed in body-fixed coordinates. The wavefunction is then expanded in a set of vibration-rotation functions, and the resulting coupled equations ar...