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A combined density functional and molecular dynamics simulation of a quantum water molecule in aqueous solution

✍ Scribed by Dongqing Wei; D.R. Salahub

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 515 KB
Volume: 224
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00540-0

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✦ Synopsis

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 used in our calculation. The calculated dipole moment and potential energy agree well witb experimental and other theoretical results.

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