QUANTUM-CHEMICAL MODELS FOR ELECTRIFIED INTERFACES

Authors
NAZMUTDINOV RR PROBST M HEINZINGER K
Citation
Rr. Nazmutdinov et al., QUANTUM-CHEMICAL MODELS FOR ELECTRIFIED INTERFACES, Chemical physics letters, 222(1-2), 1994, pp. 101-106
Citations number
32
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
222
Issue
1-2
Year of publication
1994
Pages
101 - 106
Database
ISI
SICI code
0009-2614(1994)222:1-2<101:QMFEI>2.0.ZU;2-J
Abstract
Quantum chemical models for a charged interface are discussed. A new a pproach based on the renormalization of the density matrix is proposed in order to describe a continual surface charge distribution. Ab init io quantum chemical calculations were carried out for a small mercury cluster. The adsorption energy of a single water molecule was investig ated as a function of the electrode potential and an applied electric field.