Quantum structural fluctuations of protonated water clusters (H2O)nH+ (n=1-4) studied by variational molecular dynamics method
Quantum structural fluctuations of protonated water clusters (H2O)nH+ (n=1-4) studied by variational molecular dynamics method
复制标题
变分分子动力学方法研究质子化水簇(H2O)nH (n=1-4)的量子结构涨落
DOI：
10.1016/j.molliq.2019.03.170
复制
发表时间：
2019
影响因子：
6
通讯作者：
Miura Shinichi
中科院分区：
文献类型：
--
作者：
Sugisawa Hiroki;Ida Tomonori;Miura Shinichi
在本研究中，我们提出了一种利用变分分子动力学方法优化多体基态试探波函数的有效方法[S。Miura，Chem.Phys.Lett. 482（2009）165]并应用我们的方法研究质子化水团簇（H2O）nH+up ton= 4的量子性质。通过与标准谐波近似的比较，详细讨论了质子化水团簇的非谐性。我们发现质子化水团簇（n = 3和4）的核波函数在组态空间中是离域的，这是非谐性的主要来源，扩散到势能面上的多个局部极小值。
In this study, we propose an efficient method to optimize trial wavefunction of many-body ground states using a variational molecular dynamics method [S. Miura, Chem. Phys. Lett. 482 (2009) 165] and apply our method to investigate the quantum properties of protonated water clusters (H2O)nH+up ton= 4. The anharmonicity of the protonated water clusters is carefully discussed by comparing the results with standard harmonic approximation. We find that the nuclear wavefunction of the protonated water clusters forn= 3 and 4 is delocalized in the configuration space, which is the primary source of the anharmonicity, spreading to cover multiple local minima on the potential energy surface.