An ab initio quantum mechanical charge field molecular dynamics simulation of hydrogen peroxide in water

Article ID	Journal	Published Year	Pages	File Type
5394852	Computational and Theoretical Chemistry	2012	8 Pages	PDF

Abstract

âº The QMCF MD of H2O2 in water yielded multiple hydrogen bonds. âº Average 6 water molecules form the full hydration layer around the solute. âº Average lifetime of hydrogen bonds is larger than that of pure water. âº There is a strong association between hydrogen peroxide and water molecules. âº Stability of H2O2 in water is due to these H-bonds between H2O2 and water molecules.

Keywords

Mean residence times radial distribution functions Hydrogen bonds

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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An ab initio quantum mechanical charge field molecular dynamics simulation of hydrogen peroxide in water

Authors

Syed Tarique Moin, Thomas S. Hofer, Bernhard R. Randolf, Bernd M. Rode,