In this work, based on electronic structure calculations and molecular orbital analysis, a physical explanation is offered for the observed large decrease in ionization energies in going from hydroxymethyl to hydroxyethyl radical. The project features the computational effort of an experimental group supported by iOpenShell.
The benzene dimer cation is a model system for ionized π-stacked aromatic molecules, which are thought to play an important role in charge transfer processes in biological systems (e.g. DNA). Using the EOM-IP method, we characterize the ten low-lying excited states of the benzene dimer cation and determine important relaxation coordinates.
Ionization of liquid water is of great practical interest in the context of atmospheric and biological chemistry. The removal of an electron leads to cascade formation of reactive intermediates that can incur cellular damage. Despite several decades of research, the nature of the initially formed state and its immediate dynamics are still poorly understood. We pose a very fundamental question: "What does it mean to ionize water?"
Equilibrium structure, vibrational frequencies, and ionization energies of the