Kulkarni Anant D, Pathak Rajeev K, Bartolotti Libero J
Department of Chemistry, University of Pune, Pune-411 007, India.
J Chem Phys. 2006 Jun 7;124(21):214309. doi: 10.1063/1.2202098.
Hydrogen peroxide, H2O2, acts as a particularly strong reactant in aqueous environment. It has been demonstrated earlier that agglomerates with a single peroxide interacting with one and two water molecules manifest in several stable conformers within a narrow energy range. In the present study we seek structural changes brought out by adding an extra H2O2 to these systems at molecular level employing ab initio quantum chemical methods, viz., restricted Hartree-Fock and the second order Moller-Plesset perturbation theory. These clusters exhibit consistent trends in energy hierarchy at both the levels. Further, a many body interaction energy analysis quantifies the strength and cooperativity of hydrogen bonding in the (H2O2)2...(H2O)n, (n=1 and 2) clusters, bringing out structuring/destructuring effects attributed to attachment of water and hydrogen peroxide molecules.
过氧化氢（H₂O₂）在水性环境中是一种特别强的反应物。先前已经证明，单个过氧化物与一个和两个水分子相互作用形成的团聚体在狭窄的能量范围内表现出几种稳定的构象。在本研究中，我们采用从头算量子化学方法，即受限Hartree-Fock方法和二阶Moller-Plesset微扰理论，在分子水平上研究向这些体系中添加额外的H₂O₂所带来的结构变化。这些团簇在两个水平上都呈现出一致的能量层次趋势。此外，多体相互作用能分析量化了（H₂O₂）₂...（H₂O）ₙ（n = 1和2）团簇中氢键的强度和协同性，揭示了归因于水和过氧化氢分子附着的结构化/解构化效应。
