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Simulation of Water in a Small Pore: Effect of Electric Field and Density II: Immobilized Molecules

โœ Scribed by Lu, Jianjun; Green, Michael E.

Book ID
126041756
Publisher
American Chemical Society
Year
1999
Tongue
English
Weight
77 KB
Volume
103
Category
Article
ISSN
0022-3654

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A combined density functional and molecu
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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