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首页> 外文期刊>The Journal of Chemical Physics >Dynamics, magnetic properties, and electron binding energies of H2O2 in water
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Dynamics, magnetic properties, and electron binding energies of H2O2 in water

机译：水中H2O2的动力学，磁性和电子结合能

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摘要

Results for the magnetic properties and electron binding energies of H2O2 in liquidwater are presented. The adopted methodology relies on the combination of Born-Oppenheimer molecular dynamics and electronic structure calculations. The Keal-Tozer functional was applied for predicting magnetic shieldings and H2O2 intramolecular spin-spin coupling constants. Electron binding energies were calculated with electron propagator theory. In water, H2O2 is a better proton donor than proton acceptor, and the present results indicate that this feature is important for understanding magnetic properties in solution. In comparison with the gas-phase, H2O2 atoms are deshielded in water. For oxygen atoms, the deshielding is mainly determined by structural/conformational changes. Hydrogen-bond interactions explain the deshielding of protons in water. The predicted chemical shift for the H2O2 protons in water (delta similar to 11.8 ppm) is in good agreement with experimental information (delta = 11.2 ppm). The two lowest electron binding energies of H2O2 in water (10.7 +/- 0.5 and 11.2 +/- 0.5 eV) are in reasonable agreement with experiment. In keeping with data from photoelectron spectroscopy, an similar to 1.6 eV red- shift of the two first ionisation energies relative to the gas- phase is observed in water. The strong dependence of magnetic properties on changes of the electronic density in the nuclei environment is illustrated by a correlation between the sigma(O-17) magnetic shielding constant and the energy gap between the [2a] lowest valence and [1a] core orbitals of H2O2. Published by AIP Publishing.
机译：提出了液水中H2O2磁性和电子结合能的结果。采用的方法依赖于出生的oppenheimer分子动力学和电子结构计算的组合。施用Keal-Tozer功能用于预测磁屏蔽和H2O2分子内自旋旋转耦合常数。用电子传播者理论计算电子绑定能量。在水中，H 2 O 2是比质子受体更好的质子供体，并且本结果表明该特征对于了解解决方案中的磁性是重要的。与气相相比，H 2 O 2原子在水中脱屏风。对于氧原子，Desvielding主要由结构/构象变化决定。氢键相互作用解释了水中质子的脱落。在水中的H2O2质子（Δ类似于11.8ppm）的预测化学转变与实验信息（Delta = 11.2 ppm）吻合良好。 H2O2在水中的两个最低电子结合能（10.7 +/- 0.5和11.2 +/- 0.5eV）是合理的与实验一致。在与来自光电子谱的数据保持在水中类似于相对于气相的两个第一电离能量的1.​​6eV偏移。通过Σ（O-17）磁屏蔽常数与[2a]最低价和[1a]核心轨道之间的能量间隙之间的相关性来说明磁性性质对核环境中的电子密度变化的强度。 H2O2。通过AIP发布发布。

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