i-TTM Model for Ab Initio-Based Ion–Water Interaction Potentials. 1. Halide–Water Potential Energy Functions

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• 作者：Daniel J. Arismendi-Arrieta ; Marc Riera ; Pushp Bajaj ; Rita Prosmiti ; Francesco Paesani
• 刊名：Journal of Physical Chemistry B
• 出版年：2016
• 出版时间：March 3, 2016
• 年：2016
• 卷：120
• 期：8
• 页码：1822-1832
• 全文大小：637K
• ISSN：1520-5207

文摘

New potential energy functions (i-TTM) describing the interactions between halide ions and water molecules are reported. The i-TTM potentials are derived from fits to electronic structure data and include an explicit treatment of two-body repulsion, electrostatics, and dispersion energy. Many-body effects are represented through classical polarization within an extended Thole-type model. By construction, the i-TTM potentials are compatible with the flexible and fully ab initio MB-pol potential, which has recently been shown to accurately predict the properties of water from the gas to the condensed phase. The accuracy of the i-TTM potentials is assessed through extensive comparisons with CCSD(T)-F12, DF-MP2, and DFT data as well as with results obtained with common polarizable force fields for X^–(H₂O)_n clusters with X^– = F^–, Cl^–, Br^–, and I^–, and n = 1–8. By construction, the new i-TTM potentials will enable direct simulations of vibrational spectra of halide-water systems from clusters to bulk and interfaces.