A combined ab initio density functional and classical molecular dynamics simulation is carried out for a quantum water molecule in aquaeous solution. The dipole moment and ground state energy are obtained for SPC and TIP3P water models. Both local spin density and Perdew nonlocal fimctionals are use
Speciation of the Curium(III) Ion in Aqueous Solution: A Combined Study by Quantum Chemistry and Molecular Dynamics Simulation
β Scribed by Yang, ; Bursten, Bruce E.
- Book ID
- 127252268
- Publisher
- American Chemical Society
- Year
- 2006
- Tongue
- English
- Weight
- 249 KB
- Volume
- 45
- Category
- Article
- ISSN
- 0020-1669
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