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Quasiclassical trajectory study of D+HH and H+HD.
Glen J. McNamara (author)Margot Mandy (thesis advisor)University of Northern British Columbia (Degree granting institution)Erik Jensen (committee member)Peter Jackson (committee member)
Master of Science (MSc)
Number of pages in document: 201
An examination of the dynamical behavior of H + HD and D + H\u2082 in the ground electronic state is performed on the BKMP2 potential energy surface using the quasiclassical trajectory method. The complete set of state-to-state energy transfer and state-specific dissociative cross sections and thermal rate coefficients has been obtained for both systems. Comparisons are made to the H + H\u2082 system to investigate isotopic effects on reactivity and energy transfer. Collision-induced dissociation, exchange reactions, and non-reactive energy transfer are analyzed and compared to previous results on this system, when such are available. As a prototypical three-body system, H + H\u2082 and its isotopic analogues are interesting as benchmarks for both theoretical and experimental methods. The results of this work can be applied to the general field of molecular reaction dynamics, to interstellar physics and chemistry, to models of planetary atmospheres and stellar system formation, and to studies of the effects of isotopes on reaction rates. The work is motivated by astrophysical applications: in particular, the data may be used as inputs for master equation calculations for interstellar gases.
Reaction mechanisms (Chemistry)Chemical kinetics.Molecular dynamics.