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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Investigating the relationship between infrared spectra of shared protons in different chemical environments: A comparison of protonated diglyme and protonated water dimer
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Investigating the relationship between infrared spectra of shared protons in different chemical environments: A comparison of protonated diglyme and protonated water dimer

机译：研究不同化学环境中共享质子的红外光谱之间的关系：质子化二甘醇二甲醚和质子化水二聚体的比较

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The energetics, dynamics, and infrared spectroscopy of the shared proton in different chemical environments is investigated using molecular dynamics simulations. A three-dimensional potential energy surface (PES) suitable for describing proton transfer between an acceptor and a donor oxygen atom is combined with an all-atom force field to carry out reactive molecular dynamics simulations. The construction of the fully dimensional PES is inspired from the established mixed quantum mechanics/molecular mechanics treatment of larger systems. The "morphing potential" method is used to transform the generic PES for proton transfer along an O center dot center dot center dot H+center dot center dot center dot O motif into a three-dimensional PES for proton transfer in protonated diglyme. Using molecular dynamics simulations at finite temperature, the gas phase infrared spectra are calculated for both species from the Fourier transform of the dipole moment autocorrelation function. For protonated diglyme the modes involving the H+ motion are strongly mixed with other degrees of freedom. At low temperature, the O center dot center dot center dot H+center dot center dot center dot O asymmetric stretching vibration is found at 870 cm(-1), whereas for H5O2+ this band is at 724 cm(-1). As expected, the vibrational bands of protonated diglyme show no temperature dependence whereas for H5O2+ at T = 100 K the proton transfer mode is found at 830 cm(-1), in good agreement with 861 cm(-1) from very recent molecular dynamics simulations.
机译：使用分子动力学模拟研究了在不同化学环境中共享质子的能量学，动力学和红外光谱。将适合描述质子在受体和供体氧原子之间转移的三维势能面（PES）与全原子力场结合起来，进行反应性分子动力学模拟。全尺寸PES的构造是受大型系统已建立的混合量子力学/分子力学处理启发的。 “变形势”方法用于将质子传递的通用PES沿着O中心点中心点中心点H +中心点中心点中心点O母题转换为三维质子交换系统，用于质子二聚体中质子传递。使用有限温度下的分子动力学模拟，根据偶极矩自相关函数的傅立叶变换，计算了两种物质的气相红外光谱。对于质子二聚体，涉及H +运​​动的模式与其他自由度强烈混合。在低温下，发现O中心点中心点中心点H +中心点中心点中心点O的不对称拉伸振动为870 cm（-1），而H5O2 +的这一带为724 cm（-1）。不出所料，质子化二甘醇二甲醚的振动带没有温度依赖性，而对于H = O = T = 100 K时，在830 cm（-1）处发现了质子传递模式，与最近的分子动力学中的861 cm（-1）很好地吻合模拟。

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