A path integral molecular dynamics study on intermolecular hydrogen bond of acetic acid-arsenic acid anion and acetic acid-phosphoric acid anion clusters
A path integral molecular dynamics study on intermolecular hydrogen bond of acetic acid-arsenic acid anion and acetic acid-phosphoric acid anion clusters
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乙酸-砷酸阴离子和乙酸-磷酸阴离子团簇分子间氢键的路径积分分子动力学研究
DOI：
10.1002/jcc.25562
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发表时间：
2018
影响因子：
3
通讯作者：
Tachikawa Masanori
中科院分区：
文献类型：
--
作者：
Kawashima Yukio;Sawada Keisuke;Nakajima Takahito;Tachikawa Masanori
采用量子化学计算方法ω B 97 XD，对乙酸-砷酸阴离子和乙酸-磷酸阴离子团簇进行了从头算路径积分分子动力学模拟，研究了氢键结构的差异及其质子转移等涨落.我们发现核量子效应增强了氢键结构和质子转移的涨落，这表明核量子效应的处理是研究这些系统的必要条件。乙酸-砷酸阴离子簇中的氢键具有低垒氢键的特征，而乙酸-磷酸阴离子簇中的氢键则没有。我们发现这两个系统之间存在不可忽略的区别，这在传统计算中无法找到。我们认为，构成氢键的原子的原子电荷量的差异是乙酸-砷酸和乙酸-磷酸阴离子簇的差异的根源。© 2018 Wiley Periodicals，Inc.
We apply ab initio path integral molecular dynamics simulation employing ωB97XD as the quantum chemical calculation method to acetic acid–arsenic acid anion and acetic acid–phosphoric acid anion clusters to investigate the difference of the hydrogen bond structure and its fluctuation such as proton transfer. We found that the nuclear quantum effect enhanced the fluctuation of the hydrogen bond structure and proton transfer, which shows treatment of the nuclear quantum effect was essential to investigate these systems. The hydrogen bond in acetic acid–arsenic acid anion cluster showed characters related to low‐barrier hydrogen bonds, while acetic acid–phosphoric acid anion cluster did not. We found non‐negligible distinction between these two systems, which could not be found in conventional calculations. We suggest that the difference in amount of atomic charge of the atoms consisting the hydrogen bond is the origin of the difference between acetic acid–arsenic acid and acetic acid–phosphoric acid anion cluster. © 2018 Wiley Periodicals, Inc.