International Collaboration in Chemistry: Non-statisticality, selectivity and phase space structure in organic reactions

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Professor Gregory Ezra of Cornell University is supported by the Chemical Theory, Models and Computational Methods program in the Chemistry Division to engage in collaborative research with Prof. Stephen Wiggins (Bristol University, UK) and Professor Barry Carpenter (Cardiff University, UK). This is an International Collaborations in Chemistry (ICC) award, and the research of Wiggins and Carpenter is supported by the UK EPSRC. The researchers are undertaking a theoretical and computational exploration of nonstatistical dynamics in organic reactions and its relation to phase space structure in classical Hamiltonian models for polyatomic molecules. This work, motivated by recent experiments, addresses problems of reactivity and selectivity in organic reactions exploiting state-of-the-art methodology and concepts from the theory of Hamiltonian dynamics. The overall aim is the development of a phase space approach to understanding and ultimately predicting nonstatistical dynamics in thermal reactions of organic molecules. The research applies recent theoretical and computational advances in applied dynamical systems theory to study reaction dynamics and phase space structure in multimode molecules, and to probe the dynamical origins of nonstatistical behavior.Understanding the factors that control selectivity is of essential importance for chemical synthesis, and this work provides a rigorous dynamical foundation for the ongoing paradigm shift in the interpretation of organic reaction mechanisms. Annual exchange of postdocs between collaborating institutions ensures that the coworkers involved in the project receive a broad interdisciplinary education in a wide range of research methodologies, spanning the subfields of chemical dynamics, dynamical systems and the study of organic reaction mechanisms.