Back to Search
Start Over
The Calculation of Accurate Metal-Ligand Bond Energies
- Publication Year :
- 1997
- Publisher :
- United States: NASA Center for Aerospace Information (CASI), 1997.
-
Abstract
- The optimization of the geometry and calculation of zero-point energies are carried out at the B3LYP level of theory. The bond energies are determined at this level, as well as at the CCSD(T) level using very large basis sets. The successive OH bond energies to the first row transition metal cations are reported. For most systems there has been an experimental determination of the first OH. In general, the CCSD(T) values are in good agreement with experiment. The bonding changes from mostly covalent for the early metals to mostly electrostatic for the late transition metal systems.
- Subjects :
- Inorganic, Organic And Physical Chemistry
Subjects
Details
- Language :
- English
- Database :
- NASA Technical Reports
- Notes :
- RTOP 242-80-01
- Publication Type :
- Report
- Accession number :
- edsnas.20020048671
- Document Type :
- Report