Interplay between Polarizability and Hydrogen Bond Network of Water: Reparametrizing the Flexible Single-Point-Charge Water Model by the Nonlinear Adaptive Force Matching Approach

I. Shou Huang, Ming Kang Tsai

研究成果: 雜誌貢獻期刊論文同行評審

6 引文 斯高帕斯(Scopus)

摘要

An adaptive force matching (AFM) scheme using the nonlinear optimization to reparametrize the three-site, flexible, and polarizable single-point-charge (SPC) water model is reported. We compare the radial distribution functions of the intermolecular oxygen-oxygen, oxygen-hydrogen, and hydrogen-hydrogen distances with the recent scattering experiments, the previous AFM-fitting water model (MP2f), and the atomic multipole expanded AMOEBA model. Our nonpolarizable SPC-3f(0) model captures the feature of the first solvation shell of bulk water. With the ad hoc inclusion of the isotropic polarizability, the polarizable SPC-3f(0.6) water model recovers the many-body effect of the second solvation shell. In the n-body decomposition analysis, the SPC-3f(0) model predicts the best agreement with MP2/aug-cc-pVTZ calculations with the use of the low-dimensional (H2O)4-ring and (H2O)6-ring clusters. For the comparison using the three-dimensional (H2O)6-prism and (H2O)16-4444a clusters, SPC-3f(0.6) predicts the results consistent with those of AMOEBA and MP2 levels. For simulating a water-cluster-dominant system such as supercritical water, SPC-3f(0) well characterizes the combination mode of bending and stretching at 5300 cm-1.

原文英語
頁(從 - 到)4654-4662
頁數9
期刊Journal of Physical Chemistry A
122
發行號19
DOIs
出版狀態已發佈 - 2018 五月 17

ASJC Scopus subject areas

  • 物理與理論化學

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