Journal article
Density Functional Theory and QT Atoms-in-Molecules Study on the Hydration of Cu(I) and Ag(I) Ions and Sulfides
Abstract
The hydrates of Cu+, Ag+, CuS-, AgS-, Cu2S, and Ag2S were investigated with density functional theory (DFT), solvent field, and atoms-in-molecules (QTAIM) calculations. We found that covalent bonding of the first-shell water molecules to the metals plays a significant role in the total solvation energy. Molecular graphs were obtained and the bonding characterized by analysis of the electron density and its laplacian at bond critical points. …
Authors
Ni B; Kramer JR; Werstiuk NH
Journal
The Journal of Physical Chemistry A, Vol. 109, No. 8, pp. 1548–1558
Publisher
American Chemical Society (ACS)
Publication Date
March 1, 2005
DOI
10.1021/jp046712j
ISSN
1089-5639