Structures and Binding Enthalpies of M+(H20)(n) Clusters, M = Cu, Ag, Au

Structures and incremental binding enthalpies were determined for the M+(H2O)n ionic clusters, M=Cu, Ag, Au; n=1–4 (5 for Cu) using correlated ab initio electronic structure methods. The effects of basis set expansion and high-level correlation recovery were found to be significant, in contrast to a...

Full description

Saved in:
Bibliographic Details
Published in:The Journal of chemical physics 1999-01, Vol.110 (3)
Main Authors: Feller, David F., Glendening, Eric D., De Jong, Wibe A.
Format: Article
Language:English
Subjects:
BINDING ENERGY
COPPER COMPOUNDS
ELECTRONIC STRUCTURE
GOLD COMPOUNDS
HYDRATES
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
SILVER COMPOUNDS
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Structures and incremental binding enthalpies were determined for the M+(H2O)n ionic clusters, M=Cu, Ag, Au; n=1–4 (5 for Cu) using correlated ab initio electronic structure methods. The effects of basis set expansion and high-level correlation recovery were found to be significant, in contrast to alkali and alkaline earth cation/water complexes, where correlation of the d electrons is unimportant. The use of a systematic sequence of one-particle basis sets permitted binding enthalpies in the complete basis set limit to be estimated. Overall, the best theoretical binding enthalpies compared favorably with the available experimental data for copper and silver. No experimental data is available for gold/water clusters.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.477814