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.