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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Proton Dynamics in Strong(Short)Intramolecular H-Bond.DFT Study of the KH Maleate Crystal
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Proton Dynamics in Strong(Short)Intramolecular H-Bond.DFT Study of the KH Maleate Crystal

机译：强（短）分子内H键的质子动力学。马来酸KH晶体的DFT研究

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The structure,harmonic frequencies,and infrared intensities of the fundamental transitions of potassium hydrogen/deuterium maleate crystals have been computed by the density functional theory with periodic boundary conditions.Different functionals with all-electron Gaussian-type orbital(GTO)basis set have been used.It was found that BLYP/GTO approximation provides the best results for the structural parameters of the KH maleate crystal.Within this approximation,the hydrogen-bonded potential in the KH maleate crystal is extremely shallow.Derealization of the bridging protons complicates a strict definition of the space group of the crystal;the space groups Pbcm and Pbc2_1 represent an equivalent choice.The periodic BLYP/GTO study provides detailed information on the nature of the internal vibrations of the hydrogen maleate anion,which are located in the range 300-1800 cm~(-1).Assignment of the vibrational bands in this frequency region has been performed.The two most intensive bands in the infrared spectrum(~500 and ~1450 cm~(-1))are caused by the"pure"asymmetric O…H…O stretching vibrations and the stretching motion of the bridging proton heavily mixed with the C-C stretching and CH bending vibrations,respectively.A crystalline environment is found to play an important role in the low-frequency region and is negligible above 1000 cm~(-1).The H/D substitution slightly changes the vibration frequencies,involving the stretching motion of the bridging proton because of the strong coupling between this motion and the various internal vibrations of the hydrogen maleate anion.
机译：利用密度泛函理论在周期边界条件下，计算了氢/马来酸氢氘钾晶体基本跃迁的结构，谐波频率和红外强度。研究了全电子高斯型轨道（GTO）基集的不同泛函。研究发现，BLYP / GTO近似为KH马来酸酯晶体的结构参数提供了最佳结果。在此近似范围内，KH马来酸酯晶体中的氢键电势非常浅。桥键化质子的去杂化使严格定义晶体的空间基团;空间基团Pbcm和Pbc2_1代表等效选择。定期的BLYP / GTO研究提供了有关马来酸氢根阴离子内部振动性质的详细信息，其范围为300- 1800 cm〜（-1）。已经在该频率区域中进行了振动带的分配。红外光谱（〜500和〜1450 cm〜（-1））是由“纯”不对称O…H…O拉伸振动以及桥接质子的拉伸运动与CC拉伸和CH弯曲振动强烈混合引起的，发现晶体环境在低频区域起着重要的作用，在1000 cm〜（-1）以上可以忽略不计.H / D替代略微改变了振动频率，涉及桥接质子的拉伸运动，因为运动与马来酸氢根阴离子的各种内部振动之间的强耦合作用。

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