Ab Initio Molecular Dynamics Simulations of Solvated Electrons in Ammonia Clusters.

ABSTRACT: We investigated excess electron solvation dynamics in (NH₃)_n^- ammonia clusters in the n = 8-32 size range by performing finite temperature molecular dynamics simulations. In particular, we focused on three possible scenarios. The first case is designed to model electron attachment to small neutral ammonia clusters (n ≤ ∼10) that form hydrogen-bonded chains. The excess electron is bound to the clusters via dipole bound states, and persists with a VDE of ∼160 meV at 100 K for the n = 8 cluster. The coupled nuclear and electronic relaxation is fast (within ∼100 fs) and takes place predominantly by intermolecular librational motions and the intramolecular umbrella mode. The second scenario illustrates the mechanism of excess electron

SUBMITTER: Baranyi B 

PROVIDER: S-EPMC7458421 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature