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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Vibrational Spectroscopy and Proton Transfer Dynamics in Protonated Oxalate
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Vibrational Spectroscopy and Proton Transfer Dynamics in Protonated Oxalate

机译：振动光谱和质子化草原中的质子转移动力学

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摘要

The dynamics and infrared spectroscopic signatures of proton transfer in protonated oxalate (p-Oxa) are studied using classical and quantum dynamics. The intermolecular interactions are described by a force field suitable to follow proton transfer. This allows to carry out multiple extended classical molecular dynamics (MD) and ring polymer MD simulations from which the infrared spectrum is determined. Simulations at 600 K sample the quantum mechanical ground state probability distribution and best reproduce the experimentally observed maximum absorption wavelength and part of the line shape. Comparison with the experimentally measured spectrum provides an estimate for the barrier height for proton transfer which can not be determined directly from experiment. A barrier of 4.2 kcal/mol is found to best reproduce the position and width of the infrared absorption of the transferring proton in p-Oxa and also leads to an infrared (IR) spectrum in good agreement with experiment for the deuterated species d-Oxa. A novel means to capture the two resonance forms of oxalate depending on the localization of the excess proton on either CO moiety is found to yield improved results for the spectroscopy in the framework region between 1000 and 2000 cm(-1).
机译：使用经典和量子动态研究质子化草酸盐（P-OXA）中质子转移的动态和红外光谱差异。分子间相互作用由适于遵循质子转移的力场来描述。这允许执行多种扩展的经典分子动力学（MD）和环聚合物MD模拟，从中确定红外光谱。仿真在600K样本中量子机械地面概率分布和最佳再现实验观察到的最大吸收波长和部分线形状。与实验测量光谱的比较提供了质子转移的屏障高度的估计，这不能直接从实验中确定。发现4.2千卡/摩尔的屏障最佳再现在P-Oxa中的红外线吸收的位置和宽度，并且还与氘化物种D-Oxa的实验良好的红外（IR）谱。发现根据CO部分的过量质子的定位捕获两种共振形式的草酸盐的一种新颖意味着在1000至2000cm（-1）之间的骨架区中的光谱法产生改善的结果。

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