Studies in Rapid Kinetic Reactions by Quasi-Quantum Mechanical, Conservative Methodology
Abstract
**Please note that the full text is embargoed** ABSTRACT: Simulations are made of prototype, ground state, rapid kinetic
reactions for A+BC, in which B, and C are hydrogen atoms and
BC is a hydrogen molecule. We study cases in which B and C
first unbind, and then A, B, and C undergo complex, three-body,
oscillatory behavior in accordance with the Morse potential.
It is shown that, in every case, one of A, or C is ejected and
the remaining two atoms form an H2 bond with precisely correct
ground state energy, frequency, and bond length. Pico second
trajectories are described and discussed. The numerical method
employed conserves the system's total energy at each time step.