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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry