QUANTUM-CHEMICAL MODELS FOR ELECTRIFIED INTERFACES

被引：16

作者：

NAZMUTDINOV, RR

PROBST, M

HEINZINGER, K

机构：

[1] TECHNOL UNIV, KAZAN 420015, RUSSIA

[2] UNIV INNSBRUCK, INST ANORGAN & ANALYT CHEM, A-6020 INNSBRUCK, AUSTRIA

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 222卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(94)00324-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：101 / 106

页数：6

共 32 条

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