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A molecular dynamics simulation of the adsorption of water molecules surrounding an Au nanoparticle

✍ Scribed by Ju, Shin-Pon

Book ID
120592852
Publisher
American Institute of Physics
Year
2005
Tongue
English
Weight
766 KB
Volume
122
Category
Article
ISSN
0021-9606

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The central force model for a water molecule is corrected by adding a three-body term. The present potential fits both an accurate ab initio potential energy surface and the fundamental vibrational frequencies of gas-phase water. The three-body terms allow us to reproduce the gas-phase IR spectrum b