without changing your settings we'll assume you are happy to receive all RSC cookies.
You can change your cookie settings by navigating to our Privacy and Cookies page and following the instructions. These instructions
are also obtainable from the privacy link at the bottom of any RSC page.
Independent Electron Surface Hopping (IESH) is a computational method for accounting for nonadiabatic electronic transitions in simulations of molecular motion at metal surfaces. IESH is applicable in cases of strong coupling where the electronic friction model is suspect, and has been demonstrated to accurately reproduce the results of detailed molecular beam experiments on vibrationally inelastic scattering of nitric oxide from the (111) surface of gold. However, in its original form, IESH represents a closed system without energy flow outside the local region of explicitly included substrate atoms. In this paper we propose two “thermostats” for introducing energy flow to the bulk, one for phonons and the other for electronic excitations.
Fetching data from CrossRef. This may take some time to load.