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Hydrogen bond dynamics and vibrational spectral diffusion in aqueous solution of acetone: A first principles molecular dynamics study#

✍ Scribed by BHABANI S MALLIK, AMALENDU CHANDRA


Book ID
113094168
Publisher
Indian Academy of Sciences,Royal Society of Chemistry
Year
2012
Tongue
English
Weight
235 KB
Volume
124
Category
Article
ISSN
0253-4134

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A series of molecular dynamics (MD) simulations have been carried out to study hydrogen bonding in aqueous ionic solutions at ambient conditions. Alkali metal and halides with different sizes have been considered. A separate study of the hydrogen bond (HB) populations in the first and second hydrati