Ab initio investigation of the ground and excited states of RuO+,0,− and their reaction with water

• DOI: 10.1039/d0cp02468f
• Publication Date: 2020-06-26T18:45:03Z
• Authors: Isuru R. Ariyarathna; Nuno M. S. Almeida; Evangelos Miliordos
• Keywords: 01 natural sciences; 7. Clean energy; 0104 chemical sciences

High-level quantum chemical calculations reveal the electronic structure of low-lying electronic states of RuO0,±, and that the anion can activate the OH bond of water more readily.