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Monday, March 14, 2011
3:00 PM - 4:00 PM
CNLS Conference Room (TA-3, Bldg 1690)

Seminar

Chemical reaction rates with multidimensional quantum tunneling.

Dr. Maksym Kryvohuz
Chemistry Department, California Institute of Technology, Pasadena, CA

I will present and discuss a semiclassical approach to the calculation of chemical reaction rate coefficients that rigorously accounts for nuclear quantum effects, and in particular, multidimensional tunneling. The role of quantum tunneling in chemical reactions has received increased attention in the context of recent experiments that show occurrence of quantum tunneling in enzyme catalysis at physiological temperatures.[1] I will discuss the physics of multidimensional tunneling, provide a semiclassical theory, as well as practical method, to calculate reaction rate coefficients at arbitrary temperatures, and illustrate the theory on several atom transfer reactions. [1] Quantum Tunnelling in Enzyme-Catalysed Reactions edited by R. K. Allemann, N. S. Scrutton, RSC Publishing, Cambridge, UK, 2009.

Host: Sergei Tretiak, T-1: PHYSICS AND CHEMISTRY OF MATERIALS, 667-8351