All Outputs (2)

Instanton calculations of tunneling splittings for water dimer and trimer (2011)
Journal Article
Richardson, J. O., Althorpe, S. C., & Wales, D. J. (2011). Instanton calculations of tunneling splittings for water dimer and trimer. The Journal of Chemical Physics, 135(12), Article 124109. https://doi.org/10.1063/1.3640429

We investigate the ability of the recently developed ring-polymer instanton (RPI) method [J. O. Richardson and S. C. Althorpe, J. Chem. Phys. 134, 054109 (2011)] to treat tunneling in water clusters. We show that the RPI method is easy to extend to t... Read More about Instanton calculations of tunneling splittings for water dimer and trimer.

Ring-polymer instanton method for calculating tunneling splittings (2011)
Journal Article
Richardson, J. O., & Althorpe, S. C. (2011). Ring-polymer instanton method for calculating tunneling splittings. The Journal of Chemical Physics, 134(5), Article 054109. https://doi.org/10.1063/1.3530589

The semiclassical instanton expression for the tunneling splitting between two symmetric wells is rederived, starting from the ring-polymer representation of the quantum partition function. This leads to simpler mathematics by replacing functional de... Read More about Ring-polymer instanton method for calculating tunneling splittings.