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Studies in Rapid Kinetic Reactions by Quasi-Quantum Mechanical, Conservative Methodology

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Studies in Rapid Kinetic Reactions by Quasi-Quantum Mechanical, Conservative Methodology

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Title: Studies in Rapid Kinetic Reactions by Quasi-Quantum Mechanical, Conservative Methodology
Author: Greenspan, Donald
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.
URI: http://hdl.handle.net/10106/2472
Date: 1990-12

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