PHYS 444 |
| The study of proton transfer is essential to chemistry as well as biology. This is because proton transfer is found just about everywhere in chemistry from acid base reactions to proton conduction in polymers. Many biological processes such as enzymatic redox catalysis involves proton transfer. In this project proton transfer is treated quantum mechanically within a subsystem of a larger system thereby incorporating key quantum effects into calculations of said larger systems. The density matrix is partitioned into a quantum subsystem portion, classical bath portion and an interaction term. This partitioning is tested with some standard models which suggest that this approximation is similar to centroid path integral methods but anticipates more information about subsystems. Advances in vibrational wave function calculations for small systems allows us to use them as key components of the reference system. |
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Physical Chemistry Posters
7:30 PM-10:00 PM, Wednesday, 16 March 2005 Convention Center -- Hall D, Poster
Division of Physical Chemistry |