Quantum Stabilization of the Frustrated Hydrogen Bonding Structure in the Hydrogen Fluoride Trimer
Quantum Stabilization of the Frustrated Hydrogen Bonding Structure in the Hydrogen Fluoride Trimer
复制标题
氟化氢三聚体中受抑氢键结构的量子稳定性
DOI：
10.1021/acs.jpca.9b04407
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发表时间：
2019
期刊：
影响因子：
--
通讯作者：
Tachikawa Masanori
中科院分区：
文献类型：
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作者：
Io Aiko;Kawatsu Tsutomu;Tachikawa Masanori
我们进行了从头算路径积分分子动力学 (PIMD) 和分子动力学 (MD) 模拟，讨论热量子效应和核量子效应对氟化氢三聚体 (HF)3 团簇中氢键网络稳定性的影响。通过常规分子轨道计算，(HF)3团簇具有等边三角形形状，其氢键化学结构具有挫败性，而氟化氢二聚体(HF)2团簇的氢键结构几乎垂直于受体分子。 PIMD模拟中具有三个氢键的三角形结构的比例比MD模拟中的大，而MD模拟中经常发现非氢键构象，例如二聚体结构。核量子效应稳定了三角形(HF)3簇的受挫氢键网络。
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)3cluster. By the conventional molecular orbital calculation, the (HF)3cluster 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)2cluster 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)3cluster.