Reaction Rate Constant Computations: Theories and Applications
CHAPTER 14: Time-Dependent Treatment of SVRT Model for Polyatom–Polyatom Reaction
Published:18 Oct 2013
Special Collection: 2013 ebook collection , 2011-2015 physical chemistry subject collection
J. Z. H. Zhang, in Reaction Rate Constant Computations: Theories and Applications, ed. K. Han and T. Chu, The Royal Society of Chemistry, 2013, pp. 337-351.
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This chapter presents a time-dependent quantum wavepacket treatment of the semi-rigid vibrating rotor target (SVRT) model for studying reaction dynamics between two polyatomic molecules. The present work is an extension of previous work on the SVRT model for an atom–polyatom reaction and can be considered as a generalization of the exact diatom–diatom reaction model. Numerically exact dynamics calculation of the present SVRT model for a polyatom–polyatom reaction involves seven degrees of freedom. The detailed mathematical treatment and implementation of the time-dependent wavepacket method for a polyatom–polyatom reaction are described.