Theoretical study on the hydration of hydrogen peroxide in terms of ab initio method and atom-bond electronegativity equalization method fused into molecular mechanics
作者： Chunyang Yu , Lidong Gong , Zhongzhi Yang
DOI: 10.1007/S11458-011-0259-0
关键词: Proton 、 Hydrogen peroxide 、 Atom 、 Aqueous solution 、 Physical chemistry 、 Hydrogen bond 、 Molecule 、 Computational chemistry 、 Ab initio 、 Dipole 、 Chemistry
摘要: In this paper, the interaction between hydrogen peroxide (HP) and water were systemically studied by atom-bond electronegativity equalization method fused into molecular mechanics (ABEEM/MM) ab initio method. The results show that optimized geometries, energies dipole moments of hydrated HP clusters HP(H2O) n (n = 1–6) calculated ABEEM/MM model are fairly consistent with MP2/aug-cc-pVTZ//MP2/aug-cc-pVDZ results. indicate 4 is transition state structure from 2D planar to 3D network structure. variations average bond length increasing number molecules given agree well those studies. Moreover, radial distribution functions (RDFs) molecule around in aqueous solution have been analyzed detail. It can be confirmed a good proton donor poor acceptor analysis RDFs.
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