Abstract
The energy of water clusters, containing up to 20 water molecules, are partitioned into molecular contributions using the Hirshfeld method at the DFT level. The molecular energies are analyzed with respect to the hydrogen bonding network in the clusters.
Original language | English (US) |
---|---|
Pages (from-to) | 84-90 |
Number of pages | 7 |
Journal | Synthesis and Reactivity in Inorganic, Metal-Organic and Nano-Metal Chemistry |
Volume | 38 |
Issue number | 1 |
DOIs | |
State | Published - Jan 2008 |
Externally published | Yes |
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry
- Inorganic Chemistry
Keywords
- Energies
- Hirshfeld
- Hydrogen bonds
- Water clusters