Document Type
Report
Source Publication Title
Technical Report 275
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.
Disciplines
Mathematics | Physical Sciences and Mathematics
Publication Date
12-1-1990
Language
English
License
This work is licensed under a Creative Commons Attribution-NonCommercial-Share Alike 4.0 International License.
Recommended Citation
Greenspan, Donald, "Studies in Rapid Kinetic Reactions by Quasi-Quantum Mechanical, Conservative Methodology" (1990). Mathematics Technical Papers. 296.
https://mavmatrix.uta.edu/math_technicalpapers/296