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Quantum Tunnelling Splittings in Water Clusters, from Ring-Polymer Instanton Theory

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If you have a question about this talk, please contact Dr. Judith B. Rommel .

This talk will provide a brief overview of how the Feynman path integral expression for the partition function can be used to calculate quantum tunnelling splittings. The ‘ring polymer’ isomorphism and the ‘instanton’ solutions to the equations of motion will be covered, followed by a discussion of how the theory can be applied to tunnelling between multiple degenerate minima on a potential energy surface. These ideas will then be applied to water clusters, specifically the decamer.

This talk is part of the Extra Theoretical Chemistry Seminars series.

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