Structures, Energetics and Spectroscopic Fingerprints of Water Clusters n = 2-24
Water's function as a universal solvent and its role in mediating several biological functions that are responsible for sustaining life has created tremendous interest in the understanding of its structure at the molecular level.1 Due to the size of the simulation cells and the sampling time needed to compute many macroscopic properties, most of the initial simulations are performed using a classical force field whereas several processes that involve chemistry are subsequently probed with electronic structure based methods. A significant effort has therefore been devoted towards the development of classical force fields for water.2 Clusters of water molecules are useful in probing the intermolecular interactions at the microscopic level as well as providing information about the subtle energy differences that are associated with different bonding arrangements within a hydrogen bonded network. They moreover render a quantitative picture of the nature and magnitude of the various components of the intermolecular interactions such as exchange, dispersion, induction etc. They can finally serve as a vehicle for the study of the convergence of properties with increasing size.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1040973
- Report Number(s):
- PNNL-SA-71508; KC0301020; TRN: US201211%%303
- Resource Relation:
- Related Information: Handbook of Computational Chemistry, 2:761-792
- Country of Publication:
- United States
- Language:
- English
Similar Records
Insights into the coal extractive solvent N-methyl-2-pyrrolidone + carbon disulfide
The Odd Power of Dispersion