Reaction Rate Constant Computations: Theories and Applications
CHAPTER 4: Statisticodynamical and Multiscale Modeling of Cluster Dissociation
Published:18 Oct 2013
Special Collection: 2013 ebook collection , 2011-2015 physical chemistry subject collection
F. Calvo, P. Parneix, 2013. "Statisticodynamical and Multiscale Modeling of Cluster Dissociation", Reaction Rate Constant Computations: Theories and Applications, Keli Han, Tianshu Chu
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Dissociation is a fundamental process from which many properties of atomic and molecular clusters are inferred with the help of theory. However, observation takes place long after production and accounting for these many timescales requires specific computational strategies. This chapter presents and discusses some basic principles of time multiscale modeling applied to cluster dissociation, in which the explicit molecular dynamics is followed during the early stages, before kinetic descriptions based on rate theories can be applied over macroscopically long times. Applications to the dissociation of several atomic clusters are presented, as well as some extensions in action vibrational spectroscopy.