A density functional study of bonding of water to copper and nickel atoms

被引：19

作者：

Adamo, C ^{[1
]}

Lelj, F ^{[1
]}

机构：

[1] UNIV BASILICATA, DIPARTIMENTO CHIM, I-85100 POTENZA, ITALY

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1997年 / 389卷 / 1-2期

基金：

加拿大自然科学与工程研究理事会;

关键词：

transition metal water complex; density functional theory; transition state method; excited electronic state;

D O I：

10.1016/S0166-1280(96)04729-X

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：

The molecular properties of 1:1 adduct of copper and nickel with water have been evaluated by a standard density functional approach, including gradient corrections. The computed geometries, harmonic wave numbers and dissociation energies show a good agreement with previously published post-Hartree-Fock data and with the few available experimental results. An energy decomposition scheme, based on the extended transition state method, has been applied to have a quantitative description of the first-row transition metal interactions with a water molecule. This analysis confirms the role of electrostatic interactions in this bonding mechanism.

引用

页码：83 / 89

页数：7

共 35 条

[1] A hybrid density functional study of the first-row transition-metal monocarbonyls [J].