A Systemic Investigation of Hydrogen Peroxide Clusters (H2O2)n(n=1-6) and Liquid-State Hydrogen Peroxide: Based on Atom-Bond Electronegativity Equalization Method Fused into Molecular Mechanics and Molecular Dynamics
作者：Chun-Yang Yu, Zhong-Zhi Yang*
關鍵字：Hydrogen Peroxide, Molecular dynamcs
論文來源：期刊
具體來源：J. Phys. Chem. A, 115, 2615-2626, 2011.
發表時間：2011年
Hydrogen peroxide (HP) clusters (H2O2)n(n=1-6) and liquid-state HP have been systemically investigated by the newly constructed ABEEM/MM fluctuating charge model. Because of the explicit description of charge distribution and special treatment of the hydrogen-bond interaction region, the ABEEM/MM potential model gives reasonable properties of HP clusters, including geometries, interaction energies, and dipole moments, when comparing with the present ab initio results. Meanwhile, the average dipole moment, static dielectric constant, heats of vaporization, radial distribution function, and diffusion constant for the dynamic properties of liquid HP at 273 K and 1 atm are fairly consistent with the available experimental data. To the best of our knowledge, this is thefirst theoretical investigation of condensed HP. The properties of HP monomer are studied in detail involving the structure, torsion potentials, molecular orbital analysis, charge distribution, dipole moment, and vibrational frequency.