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

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• 作者：Syed Tarique Moin¹ ; Thomas S. Hofer ; Bernhard R. Randolf ; Bernd M. Rode ; ^{Bernd.M.Rode@uibk.ac.at}
• 关键词：QMCF MD ; Stability of hydrogen peroxide ; Hydrogen bonds ; Radial distribution functions ; Mean residence times ; H-bond dynamics
• 刊名：Computational and Theoretical Chemistry
• 出版年：2012
• 出版时间：15 January, 2012
• 年：2012
• 卷：980
• 期：Complete
• 页码：15-22
• 全文大小：954 K

文摘

An ab initio quantum mechanical charge field molecular dynamics (QMCF MD) simulation was performed on a single molecule of hydrogen peroxide immersed in water to investigate its stability in aqueous solution, since pure hydrogen peroxide is very unstable. The structural parameters such as radial distribution functions (RDFs), coordination number distributions (CNDs) and angular distribution functions (ADFs) indicate the existence of ? hydrogen bonds between hydrogen peroxide and water molecules, with both molecules acting as hydrogen bond donors and hydrogen bond acceptors. The overall hydration shell consists of ? water molecules surrounding the hydrogen peroxide molecule. The analysis of the hydrogen bond dynamics verified the presence of strong hydrogen bonds compared to pure water, thus confirming the stabilization of hydrogen peroxide in aqueous solution.