XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Instanton calculations of rates and tunnelling splittings in water clusters and ice
Jeremy O. Richardson1 and Stuart C. Althorpe1
1 Department of Chemistry, University of Cambridge, UK
This talk will explain how semi-classical instanton theory can be formulated very simply in terms of ring-polymers1-3. The approach yields the dominant ‘instanton’ tunneling path through a potential barrier, which, together with quadratic fluctuations around this path, can be used to calculate reaction rates or tunneling-splitting patterns. The approach is readily applied to multi-dimensional systems, including condensed-phase systems with the application of periodic boundary conditions. We describe calculations of tunneling-splitting patterns in water clusters (dimer, trimer and pentamer), and investigations of the rearrangement dynamics in ice.

1. J.O. Richardson and S.C. Althorpe, J. Chem. Phys. 131, 214106 (2009).
2. J.O. Richardson and S.C. Althorpe, J. Chem. Phys. 134, 054109 (2011).
3. S.C. Althorpe, J. Chem. Phys. 134, 114104 (2011).


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