Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase
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- 作者：Volodymyr Babin ; Gregory R. Medders ; Francesco Paesani
- 刊名：The Journal of Physical Chemistry Letters
- 出版年：2012
- 出版时间：December 20, 2012
- 年：2012
- 卷：3
- 期：24
- 页码：3765-3769
- 全文大小：324K
- 年卷期：v.3,no.24(December 20, 2012)
- ISSN：1948-7185
文摘
A full-dimensional model of water, HBB2-pol, derived entirely from 鈥渇irst-principles鈥? is introduced and employed in computer simulations ranging from the dimer to the liquid. HBB2-pol provides excellent agreement with the measured second and third virial coefficients and, by construction, reproduces the dimer vibration鈥搑otation鈥搕unneling spectrum. The model also predicts the relative energy differences between isomers of small water clusters within the accuracy of highly correlated electronic structure methods. Importantly, when combined with simulation methods that explicitly include zero-point energy and quantum thermal motion, HBB2-pol accurately describes both structural and dynamical properties of the liquid phase.