Quasiclassical Trajectory Study of the C(1 D) + H2 Reaction and Isotopomeric Variants: Kinetic Isotope Effect and CD/CH Branching Ratio

The recently proposed ab initio single-sheeted double many-body expansion potential energy for the methylene molecule has been used to perform quasiclassical trajectory (QCT) calculations for the title reaction. Thermal and initial state-specific (v = 0, j = 0) rate constants for the C(1 D) + H2/HD/...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2011-07, Vol.115 (27), p.7882-7890
Hauptverfasser:	Joseph, S, Caridade, P. J. S. B, Varandas, A. J. C
Format:	Artikel
Sprache:	eng
Schlagworte:	A: Dynamics, Clusters, Excited States Channels Cross sections Dichroism Mathematical analysis Potential energy Rate constants Reaction kinetics Trajectories
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