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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Diffuse Vibrational Signature of a Single Proton Embedded in the Oxalate Scaffold, HO2CCO2-
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Diffuse Vibrational Signature of a Single Proton Embedded in the Oxalate Scaffold, HO2CCO2-

机译：草酸盐支架HO2CCO2-中嵌入的单个质子的扩散振动签名

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摘要

To understand how the D-2d oxalate scaffold (C2O4)(2-) distorts upon capture of a proton, we report the vibrational spectra of the cryogenically cooled HO2CCO2- anion and its deuterated isotopologue DO2CCO2-. The transitions associated with the skeletal vibrations and OH bending modes are sharp and are well described by inclusion of cubic terms in the normal mode expansion of the potential surface through an extended Fermi resonance analysis. The ground state structure features a five-membered ring with an asymmetric intramolecular proton bond. The spectral signatures of the hydrogen stretches, on the contrary, are surprisingly diffuse, and this behavior is not anticipated by the extended Fermi scheme. We trace the diffuse bands to very strong couplings between the high-frequency OH-stretch and the low-frequency COH bends as well as heavy particle skeletal deformations. A simple vibrationally adiabatic model recovers this breadth of oscillator strength as a 0 K analogue of the motional broadening commonly used to explain the diffuse spectra of H-bonded systems at elevated temperatures, but where these displacements arise from the configurations present at the vibrational zero-point level.
机译：为了了解D-2d草酸盐支架（C2O4）（2-）在捕获质子时是如何变形的，我们报告了低温冷却的HO2CCO2-阴离子及其氘代同位素共聚物DO2CCO2-的振动光谱。与骨骼振动和OH弯曲模式相关的过渡很清晰，通过扩展的费米共振分析，在潜在表面的法线模式扩展中包含了三次项，对此进行了很好的描述。基态结构的特征是具有不对称分子内质子键的五元环。相反，氢延伸的光谱特征出奇地分散，并且扩展的费米方案无法预期这种行为。我们追踪到的扩散带是高频OH拉伸和低频COH弯曲之间的非常强的耦合，以及重粒子的骨骼变形。一个简单的绝热绝热模型恢复了这种振荡器强度的广度，作为运动展宽的0 K类似物，通常用来解释高温下氢键结合系统的扩散光谱，但是这些位移是由于零振态下的结构引起的。点级别。

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