An excess electron trapped in molecular tweezers: ab initio study

In this work, we have used theoretical ab initio calculations to design a molecular trap for an excess electron consisting of two chains of hydrogen-bonded HF molecules and a water molecule. A system with a ‘tweezers’-type shape has been found, where the excess electron is localized between two HF molecules in a ⋯FH · e · HF⋯ bridge.