Theoretical and Electrochemical Study of the Quinone-Benzoic Acid Adduct Linked by Hydrogen Bonds DFT Study of Electronic Structure and Geometry of Neutral and Anionic Silver Clusters
- Belarus State University
A comparative analysis of bond lengths vertical detachment energies (VDE), excitation energies of neutral clusters with geometry of anions and vertical ionization potentials of neutral clusters calculated within density functional theory (DFT) using different functionals with both effective core potential (ECP) and all-electron basis sets for silver clusters Ag n, have been carried out. DFT methods provide a good agreement between calculated and experimental data of some characteristics. The accurate prediction of all characteristics simultaneously can be achieved with all-electron DZVP basis set only. A new functional has been developed. It provides results close to experimental data using the moderate basis set. For anionic clusters Ag2?10-, the difference between calculations with this functional and experimental values of VDE and for the most stable isomers does not exceed 0.1 eV. Based on both total energy calculations and comparison of experimental and calculated photoelectron spectra, the structural assignment of clusters Ag7-, Ag9- and Ag10- has been made. The electronic structure and geometrical characteristics of the low-lying isomers has been studied.
- Research Organization:
- Pacific Northwest National Lab., Richland, WA (US); Environmental Molecular Sciences Lab. (US)
- Sponsoring Organization:
- US Department of Energy (US)
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 15006095
- Journal Information:
- Journal of Molecular Structure, Vol. 664-665; Other Information: PBD: 15 Dec 2003
- Country of Publication:
- United States
- Language:
- English
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