A Hybrid Density Functional-Classical Molecular Dynamics Simulation of a Water Molecule in Liquid Water
A Hybrid Density Functional-Classical Molecular Dynamics Simulation of a Water Molecule in Liquid Water
复制标题
液态水中水分子的混合密度泛函-经典分子动力学模拟
DOI：
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发表时间：
1995
期刊：
影响因子：
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通讯作者：
M. Ruiz‐López
中科院分区：
文献类型：
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作者：
I. Tuñón;M. Martins‐Costa;C. Millot;M. Ruiz‐López
摘要采用密度泛函/分子力学耦合的哈密顿量，对液态水进行了混合NVE分子动力学模拟。量子子系统是一个单一的水分子描述的三重zeta质量的基础上设置的极化轨道上的氧和氢原子。非本地交换相关校正包括自洽。经典体系由128个经典TIP 3 P水分子组成。结果是在合理的协议与实验数据，特别是一个很好的描述溶质极化。量子分子的偶极矩的瞬时值的大的波动进行了预测。
Abstract A hybrid NVE Molecular Dynamics simulation of liquid water is presented using a coupled Density Functional/Molecular Mechanics hamiltonian. The quantum subsystem is a single water molecule described by means of a triple-zeta quality basis set with polarization orbitals on oxygen and hydrogen atoms. Non-local exchange-correlation corrections are included self-consistently. The classical system is constituted by 128 classical TIP3P water molecules. Results are in reasonable agreement with experimental data and in particular a good description of the solute polarization is obtained. Large fluctuations of the instantaneous value of the dipole moment of the quantum molecule are predicted.