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首页> 外文期刊>The Journal of Chemical Physics >Quantum effects in simulated water by the Feynman-Hibbs approach
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Quantum effects in simulated water by the Feynman-Hibbs approach

机译：Feynman-Hibbs方法在模拟水中的量子效应

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Quantum effects in water are investigated by implementing the Feynman-Hibbs effective potential in a molecular-dynamics code. The reference potential chosen for water is a new central force model related to the one proposed in the 1970s by Lemberg and Stillinger [J. Chem. Phys. 62, 1677 (1975)]. The evolution of the thermodynamics, the structure, the diffusivity, and the dynamics in light and heavy water is investigated over a large range of temperature and is compared with experimental data and with classical simulations as well. It is found that quantum effects are significant near ambient conditions and vanish with increasing temperature less drastically than generally assumed. The most affected quantity is the self-diffusion coefficient for which is predicted a marked increase of the isotopic ratio (D-H2O/D-D2O) in going into the supercooled region. The accuracy of the results and the very low cost in computer time make the Feynman-Hibbs approach a valuable procedure to rapidly estimate the order of magnitude of the quantum contributions to intermolecular propel-ties of water. (C) 1998 American Institute of Physics. [References: 81]
机译：通过在分子动力学代码中实现Feynman-Hibbs有效势来研究水中的量子效应。为水选择的参考电位是一种新的中心力模型，与Lemberg和Stillinger在1970年代提出的模型有关。化学物理62，1677（1975）]。在大温度范围内研究了轻水和重水中热力学，结构，扩散系数和动力学的演变，并将其与实验数据和经典模拟进行了比较。发现在环境条件下量子效应是显着的，并且随着温度的升高而消失的幅度远不如通常所设想的那样。影响最大的量是自扩散系数，据预测，自扩散系数将进入过冷区时同位素比（D-H2O / D-D2O）显着增加。结果的准确性和计算机时间的极低成本使Feynman-Hibbs方法成为一种有价值的程序，可以快速估算对水的分子间推进作用的量子贡献的数量级。 （C）1998美国物理研究所。 [参考：81]

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