Transferable ab Initio Dipole Moment for Water: Three Applications to Bulk Water.
Transferable ab Initio Dipole Moment for Water: Three Applications to Bulk Water.
复制标题
水的可转移从头偶极矩：散装水的三种应用。
DOI：
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发表时间：
2016
影响因子：
3.3
通讯作者：
J. Bowman
中科院分区：
文献类型：
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作者：
Hanchao Liu;Yimin Wang;J. Bowman
我们最近报道了第二代水分子的从头计算偶极矩表面（DMS），并将其成功地应用于300 K下液态水的红外光谱。在这里，该DMS的可转移性在三个应用程序中得到证明。一个是单体偶极矩的分布，考虑到两个定义，和有效的原子电荷的液态水在300 K和冰Ih在0 K的模型。第二个是液态水在280，300，320，340，360 K下的介电常数的计算，第三个是校正液态水在300 K下的红外光谱的强度，使用q-TIP 4P/F电位获得，使它们与实验的一致性大大提高。为了获得统计系综，我们使用分子动力学模拟与TIP 4P + E3 B水模型开发的斯金纳和同事。300 K水和0 K冰Ih的平均单体偶极矩分别为2.94和3.54 D，与文献值吻合良好。由单体偶极子导出了有效单体电荷分布，给出了在液态水中O的平均值为-1.02e和H的平均值为0.51e，这与实验值也是一致的。计算的液态水在上述五个温度下的介电常数与实验进行了比较，大约比实验低10-15%。
We recently reported a second-generation, ab initio dipole moment surface (DMS) for water and applied it successfully to the IR spectrum of liquid water at 300 K. Here the transferability of this DMS is demonstrated in three applications. One is the distribution of monomer dipole moments, considering two definitions, and effective atomic charges of liquid water at 300 K and also for a model of ice Ih at 0 K. The second one is a calculation of the dielectric constant of liquid water at 280, 300, 320, 340, 360 K, and the third one is correcting the intensities of the IR spectrum of liquid water at 300 K, obtained using the q-TIP4P/F potential, bringing them into much improved agreement with experiment. For the purpose of obtaining statistical ensembles we use molecular dynamics simulations with the TIP4P+E3B water model developed by Skinner and co-workers. The average monomer dipole moments for 300 K water and 0 K ice Ih are 2.94 and 3.54 D, respectively, in good agreement with literature values. Effective monomer charge distributions are derived from the monomer dipoles and give average values of -1.02 e for O and 0.51 e for H in liquid water, which are also in agreement with values reported from experiment. The calculated dielectric constant of liquid water at the above five temperatures is compared to experiment and is roughly 10-15% lower than experiment.
DOI：
10.1063/1.4901214
发表时间：
2014-10
期刊：
The Journal of chemical physics
影响因子：
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作者：
M. Rossi;Hanchao Liu;F. Paesani;J. Bowman;M. Ceriotti
通讯作者：
M. Rossi;Hanchao Liu;F. Paesani;J. Bowman;M. Ceriotti
影响因子：
4.4
作者：
Habershon, Scott;Markland, Thomas E.;Manolopoulos, David E.
通讯作者：
Manolopoulos, David E.