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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Quantum Stabilization of the Frustrated Hydrogen Bonding Structure in the Hydrogen Fluoride Trimer
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Quantum Stabilization of the Frustrated Hydrogen Bonding Structure in the Hydrogen Fluoride Trimer

机译：氟化氢三聚体中令人沮丧的氢键结构的量子稳定性

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摘要

We performed ab initio path integral molecular dynamics (PIMD) and molecular dynamics (MD) simulations to discuss the thermal and nuclear quantum effects on the stabilities of hydrogen bonding network in a hydrogen fluoride trimer (HF)(3) cluster. By the conventional molecular orbital calculation, the (HF)(3) cluster has an equilateral triangle shape, which has a frustration in the chemical structure of the hydrogen bonds, whereas the hydrogen bonding structure of a hydrogen fluoride dimer (HF)(2) cluster is nearly perpendicular to the acceptor molecule. The ratio of the triangular structures with the three hydrogen bondings in the PIMD simulation is larger than that in the MD one, whereas nonhydrogen bonding conformations such as a dimerlike structure are often found in MD simulation. The nuclear quantum effect stabilizes the frustrated hydrogen bonding network of the triangular (HF)(3) cluster.
机译：我们执行了AB Initio Path积分分子动力学（PIMD）和分子动力学（MD）模拟，以讨论氟化氢三聚体（HF）（3）簇中氢键网络的稳定性的热核量子效应。 通过常规的分子轨道计算，（HF）（3）簇具有等边三角形，其在氢键的化学结构中具有挫折，而氟化氢二聚体（HF）（2）的氢键结构（2） 簇几乎垂直于受体分子。 在PIMD模拟中具有三个氢键的三角形结构的比率大于MD ON中的三个氢键，而在MD模拟中通常会发现诸如二元结构的非氢粘合构象。 核量子效应稳定了三角形（HF）（3）簇的令人沮丧的氢键网络。

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