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Influence of ions on the rotation of water molecules in aqueous solutions as a function of temperature

โœ Scribed by V. I. Ionov; R. K. Mazitov


Publisher
SP MAIK Nauka/Interperiodica
Year
1968
Tongue
English
Weight
144 KB
Volume
9
Category
Article
ISSN
0022-4766

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โœ Dongqing Wei; D.R. Salahub ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 515 KB

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