On combining molecular dynamics and stochastic dynamics simulations to compute reaction rates in liquids: Bond fission in HONO in liquid Kr

We investigate a theoretical approach that combines molecular dynamics and stochastic dynamics simulations for computing reaction rates in liquids. The approach has the potential for providing a practical computational tool at considerable savings of computer time than that required by using the full-dimensional molecular dynamics calculations alone. Building upon our previous studies on the cis–trans isomerization of HONO in liquid krypton [Y. Guo, D.L. Thompson, J. Chem. Phys. 120 (2004), 898], we further investigate the approach by applying it to the O–N bond dissociation of HONO in liquid krypton. It is shown that the approach provides accurate rates for the bond dissociation as well.