Quantum chemical models for electrified interfaces

✍ Scribed by Renat R. Nazmutdinov; M. Probst; K. Heinzinger

• Publisher: Elsevier Science
• Year: 1994
• Tongue: English
• Weight: 560 KB
• Volume: 222
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(94)00324-6

✦ Synopsis

Quantum chemical models for a charged interface are discussed. A new approach based on the renormalization of the density matrix is proposed in order to describe a continual surface charge distribution. Ab initio quantum chemical calculations were carried out for a small mercury cluster. The adsorption energy of a single water molecule was investigated as a function of the electrode potential and an applied electric field.