TY - JOUR
T1 - Dynamics of ethyl radical decomposition. II. Applicability of classical mechanics to large‐molecule unimolecular reaction dynamics
AU - Hase, William L.
AU - Buckowski, Daniel G.
N1 - Copyright:
Copyright 2016 Elsevier B.V., All rights reserved.
PY - 1982
Y1 - 1982
N2 - The classical trajectory method is used to investigate the unimolecular dynamics of ethyl radical dissociation. It is found that chaotic trajectories need not be backward integrable to yield accurate lifetime, and product energy and angular momenta distributions. This allows the use of large numerical integration step sizes in trajectory calculations. The product energy and angular momenta distributions are independent of the ethyl radical lifetime, and are obtained after only 50 dissociation events. Differences between classical and quantal unimolecular dynamics are discussed, and a prognosis for future trajectory studies of large‐molecule unimolecular decompositions is given.
AB - The classical trajectory method is used to investigate the unimolecular dynamics of ethyl radical dissociation. It is found that chaotic trajectories need not be backward integrable to yield accurate lifetime, and product energy and angular momenta distributions. This allows the use of large numerical integration step sizes in trajectory calculations. The product energy and angular momenta distributions are independent of the ethyl radical lifetime, and are obtained after only 50 dissociation events. Differences between classical and quantal unimolecular dynamics are discussed, and a prognosis for future trajectory studies of large‐molecule unimolecular decompositions is given.
UR - http://www.scopus.com/inward/record.url?scp=84986520489&partnerID=8YFLogxK
U2 - 10.1002/jcc.540030308
DO - 10.1002/jcc.540030308
M3 - Article
AN - SCOPUS:84986520489
VL - 3
SP - 335
EP - 343
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
SN - 0192-8651
IS - 3
ER -