The accurate prediction of reaction rate constants is an important problem in theoretical chemistry. The exact prediction of rate constants using a full quantum mechanical approach is still prohibitive for systems larger than a few atoms. I have worked on computing the diffusion constant using Miller’s flux-flux correlation function approach and the instanton approach for hydrogen on Ni(100). More recently, we explored ways of solving for the rate constant more efficiently for one dimensional potentials in the presence of many resonance.
More details can be found in this paper:
- S. Mandrà, S. Valleau and M. Ceotto, Deep Nuclear Resonant Tunneling Thermal Rate Constant Calculations,
International Journal of Quantum Chemistry: 113,1722 (2013)